Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1S,7AR)-2,3,5,7A-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S,3R)- NIST 11121313213D 1 1.00000 -1018.69725 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 49 0 0 0 0 0 0 0 0999 V2000 0.8305 0.5511 -2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 -0.0296 -3.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -1.1069 -2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 0.4094 -1.3637 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 -0.5480 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 0.2138 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 1.6855 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 1.5950 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -2.3321 -2.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 -0.3863 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -1.8295 0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -2.3046 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -1.6338 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 -3.7995 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5403 -4.2672 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 -3.8172 -1.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 -4.6124 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 -4.3944 2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -6.1109 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6699 -4.5810 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -5.3574 -1.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -0.0203 -3.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 1.5995 -3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 0.7429 -3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 -0.4505 -4.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -1.2493 -2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 -1.3898 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 0.1398 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 2.2557 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 2.1853 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 1.4906 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 2.4879 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 -2.9712 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 -5.4653 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 -3.7336 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 -3.4513 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 -4.4660 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -4.2010 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -4.8555 3.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -3.3315 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 -4.8431 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 -6.5814 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 -6.2747 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 -6.6458 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5844 -4.7765 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 0.0340 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 -0.2573 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -6.1692 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 3 9 1 0 15 20 1 0 15 21 1 0 1 2 1 0 2 3 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 1 4 1 0 5 4 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 3 26 1 0 5 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 31 1 0 8 32 1 0 9 33 1 0 10 34 1 0 10 35 1 0 15 36 1 0 16 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 18 41 1 0 19 42 1 0 19 43 1 0 19 44 1 0 20 45 1 0 20 46 1 0 20 47 1 0 21 48 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2013-11-12 > 6029-84-1 > Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1S,7AR)-2,3,5,7A-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S,3R)- Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7A-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1α,7(2R*,3S*),7Aα]]- Rinderine Heliotridine trachelanthate > B3LYP/6-31G* > 3.5363 debye > -1018.69724772 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.5817 0.3380 34.5052 1.2049 42.8899 0.5273 58.2753 0.1724 72.9406 1.4138 87.4665 0.1395 102.9510 0.3340 118.6682 0.8920 137.2348 0.8668 147.0556 0.1959 164.5657 0.8193 193.4752 1.4679 209.2275 1.1094 214.5243 1.2389 233.9640 1.5475 263.6859 1.6685 286.2441 7.5983 294.1294 4.0172 297.7684 1.1125 316.6755 1.4578 340.0808 3.1115 359.2127 3.8520 370.1017 2.3558 376.0306 5.7010 380.8718 49.1188 387.6826 12.8668 399.0168 27.1632 410.9788 0.3601 446.4211 25.9168 455.5056 3.5234 486.7928 6.7527 511.8373 1.4967 558.4423 37.7694 564.9997 30.3753 582.9428 0.1576 590.9401 12.9576 635.5100 113.1088 665.9035 5.1115 676.1553 34.7272 703.8044 9.4937 775.3019 24.3617 787.2231 24.2075 823.3273 11.8179 855.1467 2.6732 874.0324 1.6491 885.2336 9.3344 895.1078 0.7394 921.2694 0.5851 924.4390 5.0358 928.4063 5.8784 934.0627 9.8880 946.0317 0.4525 953.3548 3.8307 977.0282 2.8093 988.4471 11.4724 999.1034 24.6863 1009.7832 15.8922 1022.7420 93.2800 1040.1837 29.6576 1047.6181 39.5485 1051.0573 10.9034 1081.9595 58.5093 1085.2396 32.0593 1100.2241 15.3287 1118.9890 22.5658 1132.9198 30.3082 1139.2128 80.8369 1160.2267 27.5807 1167.4281 10.5929 1170.5067 2.9193 1194.4392 16.1606 1219.2455 13.9651 1234.9297 32.1657 1237.9290 28.2040 1250.2686 8.0152 1260.2786 305.0082 1270.6812 67.8337 1292.6543 52.3428 1298.8722 17.9332 1301.0340 45.9314 1320.2641 18.4924 1336.5312 2.3518 1344.1264 1.1684 1349.9766 20.5603 1354.6180 7.1702 1368.1429 9.4604 1373.6212 5.6282 1374.8225 16.5670 1383.9940 11.3631 1397.3840 1.6370 1403.9266 7.5895 1410.5547 15.5133 1426.4383 2.3691 1428.3074 1.9771 1434.5401 11.8419 1443.8837 2.7774 1448.8781 43.7684 1454.8981 22.6518 1470.7325 51.6010 1506.7101 5.7134 1517.0379 5.5067 1519.2001 3.3932 1521.5484 3.9159 1522.7618 1.9877 1531.4520 1.1501 1531.5612 11.7026 1538.1218 1.2160 1544.9394 2.2960 1547.6211 5.7431 1549.4741 2.2714 1804.2791 178.7217 2995.7311 74.4728 3019.6407 45.2390 3031.7575 69.3381 3033.9609 27.1262 3052.9181 34.3845 3054.3368 28.8976 3056.1192 29.1471 3060.4808 10.4067 3065.1981 28.4387 3071.2362 4.4406 3075.5870 27.7583 3081.1473 13.6546 3086.9277 19.7944 3091.8345 47.2103 3101.2026 54.7285 3101.3278 36.7979 3115.6112 6.1160 3120.5537 33.1266 3123.3550 28.6883 3128.4855 16.7639 3134.0307 31.8604 3144.1725 28.3574 3147.5787 14.7643 3152.7988 13.0082 3591.0624 154.3605 3683.3146 148.0034 3746.6139 20.7678 > 0.56953 GHz 0.18418 GHz 0.16620 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$