Showing NP-Card for lindenane-type sesquiterpenoid dimer 2 (NP0036643)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:45:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:08:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036643 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | lindenane-type sesquiterpenoid dimer 2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | lindenane-type sesquiterpenoid dimer 2 is found in Chloranthus serratus. It was first documented in 2012 (Zhang, M.,et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036643 (lindenane-type sesquiterpenoid dimer 2)Mrv1652306202121453D 92101 0 0 0 0 999 V2000 -0.4453 -0.3646 -4.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 0.6899 -3.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 1.3593 -2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 1.3098 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 2.5041 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 2.8255 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 1.9158 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 0.5253 0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3167 0.3370 1.5609 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6011 -1.1343 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 1.2573 2.6357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9033 0.9339 4.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8026 1.7644 3.5203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4772 1.1714 3.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1653 0.0283 3.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 2.2325 3.1302 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9647 1.7072 2.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 1.2782 4.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 1.1170 5.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 1.1581 3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 2.0914 4.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 0.2435 2.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -0.7721 2.1095 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6109 -1.1258 0.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 -0.7420 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 0.0634 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 -1.5297 -1.3397 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8574 -2.3513 -2.1504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8329 -3.0112 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -3.6390 -0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 -2.7397 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -3.0170 -0.8037 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4460 -1.8947 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -0.7371 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -0.2847 0.9295 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8022 0.7551 1.6033 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6306 0.1239 -0.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1840 -0.7506 -1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -1.9197 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -2.8451 -2.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 4.2665 -1.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4481 4.9273 -2.3761 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9929 4.8719 -1.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0545 3.7558 -2.4264 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1190 3.6788 -3.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 3.9225 -1.9259 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1131 4.8888 -2.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 2.5362 -1.8597 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6937 2.3724 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 2.5120 -2.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 1.3748 -3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 0.9925 -4.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 -0.4394 -4.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 -0.1381 -5.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -1.3356 -3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 2.1980 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -0.1596 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -1.2581 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 -1.8545 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -1.4448 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 1.9460 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 -0.0653 4.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 1.4371 4.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 2.8250 3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 0.3462 4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 2.7379 4.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 3.0265 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 1.9116 5.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 1.9717 4.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 3.1312 4.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6651 0.1881 2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 -0.4488 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -1.6859 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4094 -0.8357 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 -2.2010 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.6883 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 -3.1224 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -3.0774 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -3.9759 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -1.1390 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 0.1637 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.6873 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 4.7732 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 4.3046 -3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 5.8893 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 5.7899 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 3.0280 -4.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 4.6716 -4.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 3.2954 -4.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 4.3460 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 4.6774 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 1.5404 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 39 38 1 0 0 0 0 36 9 1 0 0 0 0 41 6 1 0 0 0 0 6 5 1 0 0 0 0 48 46 1 0 0 0 0 46 47 1 0 0 0 0 3 2 2 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 36 1 0 0 0 0 51 52 2 0 0 0 0 39 40 2 0 0 0 0 2 51 1 0 0 0 0 33 32 1 0 0 0 0 2 1 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 51 50 1 0 0 0 0 9 10 1 1 0 0 0 43 42 1 0 0 0 0 14 15 1 1 0 0 0 41 42 1 0 0 0 0 8 57 1 6 0 0 0 50 48 1 0 0 0 0 32 31 1 0 0 0 0 44 45 1 6 0 0 0 31 29 1 0 0 0 0 5 44 1 0 0 0 0 29 30 2 0 0 0 0 48 49 1 1 0 0 0 29 28 1 0 0 0 0 48 3 1 0 0 0 0 28 27 1 0 0 0 0 27 25 1 0 0 0 0 9 8 1 0 0 0 0 25 24 1 0 0 0 0 36 35 1 0 0 0 0 25 26 2 0 0 0 0 35 34 1 0 0 0 0 24 23 1 0 0 0 0 37 8 1 0 0 0 0 23 22 1 0 0 0 0 37 34 1 0 0 0 0 22 20 2 0 0 0 0 44 46 1 0 0 0 0 20 18 1 0 0 0 0 5 4 2 0 0 0 0 18 17 1 0 0 0 0 4 3 1 0 0 0 0 20 21 1 0 0 0 0 44 43 1 0 0 0 0 18 19 2 0 0 0 0 43 41 1 0 0 0 0 14 16 1 0 0 0 0 34 33 2 0 0 0 0 8 7 1 0 0 0 0 6 7 2 0 0 0 0 17 16 1 0 0 0 0 33 39 1 0 0 0 0 36 82 1 6 0 0 0 37 38 1 6 0 0 0 37 4 1 0 0 0 0 46 90 1 1 0 0 0 43 86 1 1 0 0 0 41 83 1 1 0 0 0 47 91 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 49 92 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 11 61 1 6 0 0 0 13 64 1 1 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 15 65 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 22 71 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 7 56 1 0 0 0 0 M END 3D MOL for NP0036643 (lindenane-type sesquiterpenoid dimer 2)RDKit 3D 92101 0 0 0 0 0 0 0 0999 V2000 -0.4453 -0.3646 -4.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 0.6899 -3.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 1.3593 -2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 1.3098 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 2.5041 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 2.8255 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 1.9158 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 0.5253 0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3167 0.3370 1.5609 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6011 -1.1343 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 1.2573 2.6357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9033 0.9339 4.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 1.7644 3.5203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4772 1.1714 3.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1653 0.0283 3.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 2.2325 3.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 1.7072 2.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 1.2782 4.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 1.1170 5.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 1.1581 3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 2.0914 4.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 0.2435 2.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -0.7721 2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6109 -1.1258 0.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 -0.7420 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 0.0634 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 -1.5297 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 -2.3513 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 -3.0112 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -3.6390 -0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 -2.7397 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -3.0170 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -1.8947 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -0.7371 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -0.2847 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 0.7551 1.6033 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6306 0.1239 -0.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1840 -0.7506 -1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -1.9197 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -2.8451 -2.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 4.2665 -1.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4481 4.9273 -2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 4.8719 -1.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0545 3.7558 -2.4264 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1190 3.6788 -3.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 3.9225 -1.9259 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1131 4.8888 -2.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 2.5362 -1.8597 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6937 2.3724 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 2.5120 -2.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 1.3748 -3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 0.9925 -4.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 -0.4394 -4.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 -0.1381 -5.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -1.3356 -3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 2.1980 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -0.1596 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -1.2581 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 -1.8545 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -1.4448 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 1.9460 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 -0.0653 4.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 1.4371 4.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 2.8250 3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 0.3462 4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 2.7379 4.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 3.0265 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 1.9116 5.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 1.9717 4.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 3.1312 4.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6651 0.1881 2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 -0.4488 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -1.6859 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4094 -0.8357 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 -2.2010 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.6883 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 -3.1224 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -3.0774 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -3.9759 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -1.1390 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 0.1637 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.6873 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 4.7732 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 4.3046 -3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 5.8893 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 5.7899 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 3.0280 -4.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 4.6716 -4.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 3.2954 -4.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 4.3460 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 4.6774 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 1.5404 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 39 38 1 0 36 9 1 0 41 6 1 0 6 5 1 0 48 46 1 0 46 47 1 0 3 2 2 0 9 11 1 0 11 13 1 0 13 14 1 0 14 36 1 0 51 52 2 0 39 40 2 0 2 51 1 0 33 32 1 0 2 1 1 0 11 12 1 0 13 12 1 0 51 50 1 0 9 10 1 1 43 42 1 0 14 15 1 1 41 42 1 0 8 57 1 6 50 48 1 0 32 31 1 0 44 45 1 6 31 29 1 0 5 44 1 0 29 30 2 0 48 49 1 1 29 28 1 0 48 3 1 0 28 27 1 0 27 25 1 0 9 8 1 0 25 24 1 0 36 35 1 0 25 26 2 0 35 34 1 0 24 23 1 0 37 8 1 0 23 22 1 0 37 34 1 0 22 20 2 0 44 46 1 0 20 18 1 0 5 4 2 0 18 17 1 0 4 3 1 0 20 21 1 0 44 43 1 0 18 19 2 0 43 41 1 0 14 16 1 0 34 33 2 0 8 7 1 0 6 7 2 0 17 16 1 0 33 39 1 0 36 82 1 6 37 38 1 6 37 4 1 0 46 90 1 1 43 86 1 1 41 83 1 1 47 91 1 0 1 53 1 0 1 54 1 0 1 55 1 0 42 84 1 0 42 85 1 0 45 87 1 0 45 88 1 0 45 89 1 0 49 92 1 0 35 80 1 0 35 81 1 0 11 61 1 6 13 64 1 1 32 78 1 0 32 79 1 0 12 62 1 0 12 63 1 0 10 58 1 0 10 59 1 0 10 60 1 0 15 65 1 0 28 76 1 0 28 77 1 0 27 74 1 0 27 75 1 0 23 72 1 0 23 73 1 0 22 71 1 0 21 68 1 0 21 69 1 0 21 70 1 0 16 66 1 0 16 67 1 0 7 56 1 0 M END 3D SDF for NP0036643 (lindenane-type sesquiterpenoid dimer 2)Mrv1652306202121453D 92101 0 0 0 0 999 V2000 -0.4453 -0.3646 -4.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 0.6899 -3.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 1.3593 -2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 1.3098 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 2.5041 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 2.8255 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 1.9158 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 0.5253 0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3167 0.3370 1.5609 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6011 -1.1343 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 1.2573 2.6357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9033 0.9339 4.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8026 1.7644 3.5203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4772 1.1714 3.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1653 0.0283 3.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 2.2325 3.1302 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9647 1.7072 2.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 1.2782 4.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 1.1170 5.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 1.1581 3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 2.0914 4.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 0.2435 2.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -0.7721 2.1095 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6109 -1.1258 0.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 -0.7420 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 0.0634 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 -1.5297 -1.3397 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8574 -2.3513 -2.1504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8329 -3.0112 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -3.6390 -0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 -2.7397 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -3.0170 -0.8037 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4460 -1.8947 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -0.7371 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -0.2847 0.9295 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8022 0.7551 1.6033 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6306 0.1239 -0.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1840 -0.7506 -1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -1.9197 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -2.8451 -2.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 4.2665 -1.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4481 4.9273 -2.3761 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9929 4.8719 -1.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0545 3.7558 -2.4264 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1190 3.6788 -3.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 3.9225 -1.9259 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1131 4.8888 -2.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 2.5362 -1.8597 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6937 2.3724 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 2.5120 -2.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 1.3748 -3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 0.9925 -4.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 -0.4394 -4.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 -0.1381 -5.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -1.3356 -3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 2.1980 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -0.1596 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -1.2581 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 -1.8545 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -1.4448 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 1.9460 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 -0.0653 4.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 1.4371 4.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 2.8250 3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 0.3462 4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 2.7379 4.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 3.0265 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 1.9116 5.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 1.9717 4.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 3.1312 4.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6651 0.1881 2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 -0.4488 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -1.6859 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4094 -0.8357 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 -2.2010 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.6883 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 -3.1224 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -3.0774 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -3.9759 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -1.1390 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 0.1637 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.6873 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 4.7732 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 4.3046 -3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 5.8893 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 5.7899 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 3.0280 -4.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 4.6716 -4.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 3.2954 -4.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 4.3460 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 4.6774 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 1.5404 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 39 38 1 0 0 0 0 36 9 1 0 0 0 0 41 6 1 0 0 0 0 6 5 1 0 0 0 0 48 46 1 0 0 0 0 46 47 1 0 0 0 0 3 2 2 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 36 1 0 0 0 0 51 52 2 0 0 0 0 39 40 2 0 0 0 0 2 51 1 0 0 0 0 33 32 1 0 0 0 0 2 1 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 51 50 1 0 0 0 0 9 10 1 1 0 0 0 43 42 1 0 0 0 0 14 15 1 1 0 0 0 41 42 1 0 0 0 0 8 57 1 6 0 0 0 50 48 1 0 0 0 0 32 31 1 0 0 0 0 44 45 1 6 0 0 0 31 29 1 0 0 0 0 5 44 1 0 0 0 0 29 30 2 0 0 0 0 48 49 1 1 0 0 0 29 28 1 0 0 0 0 48 3 1 0 0 0 0 28 27 1 0 0 0 0 27 25 1 0 0 0 0 9 8 1 0 0 0 0 25 24 1 0 0 0 0 36 35 1 0 0 0 0 25 26 2 0 0 0 0 35 34 1 0 0 0 0 24 23 1 0 0 0 0 37 8 1 0 0 0 0 23 22 1 0 0 0 0 37 34 1 0 0 0 0 22 20 2 0 0 0 0 44 46 1 0 0 0 0 20 18 1 0 0 0 0 5 4 2 0 0 0 0 18 17 1 0 0 0 0 4 3 1 0 0 0 0 20 21 1 0 0 0 0 44 43 1 0 0 0 0 18 19 2 0 0 0 0 43 41 1 0 0 0 0 14 16 1 0 0 0 0 34 33 2 0 0 0 0 8 7 1 0 0 0 0 6 7 2 0 0 0 0 17 16 1 0 0 0 0 33 39 1 0 0 0 0 36 82 1 6 0 0 0 37 38 1 6 0 0 0 37 4 1 0 0 0 0 46 90 1 1 0 0 0 43 86 1 1 0 0 0 41 83 1 1 0 0 0 47 91 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 49 92 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 11 61 1 6 0 0 0 13 64 1 1 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 15 65 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 22 71 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 7 56 1 0 0 0 0 M END > <DATABASE_ID> NP0036643 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])[C@@]2(O[H])OC(=O)C(=C2C2=C3C(=C([H])[C@]4([H])[C@]22OC(=O)C5=C2C([H])([H])[C@@]2([H])[C@](O[H])(C([H])([H])OC(=O)\C(=C([H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC5([H])[H])C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]5([H])[C@]42C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@]13C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C39H40O13/c1-15-7-8-48-26(40)5-6-27(41)49-13-19-21-12-24-35(3,22-11-23(22)37(24,46)14-50-31(15)42)25-10-18-17-9-20(17)36(4)29(18)30(38(21,25)51-33(19)44)28-16(2)32(43)52-39(28,47)34(36)45/h7,10,17,20,22-25,34,45-47H,5-6,8-9,11-14H2,1-4H3/b15-7-/t17-,20-,22-,23+,24-,25+,34-,35+,36+,37+,38+,39+/m1/s1 > <INCHI_KEY> VGSPAUMJAFWBKC-QKNXHTSHSA-N > <FORMULA> C39H40O13 > <MOLECULAR_WEIGHT> 716.736 > <EXACT_MASS> 716.246891348 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 92 > <JCHEM_AVERAGE_POLARIZABILITY> 70.45702428574238 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,5S,7R,8S,9R,10S,16R,28Z,33S,34S,36R,37R)-9,10,33-trihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone > <ALOGPS_LOGP> 1.78 > <JCHEM_LOGP> 1.0457824023333315 > <ALOGPS_LOGS> -4.03 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.221332803253024 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.280214029550963 > <JCHEM_PKA_STRONGEST_BASIC> -3.4382470099161564 > <JCHEM_POLAR_SURFACE_AREA> 192.18999999999997 > <JCHEM_REFRACTIVITY> 177.69240000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.63e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,5S,7R,8S,9R,10S,16R,28Z,33S,34S,36R,37R)-9,10,33-trihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036643 (lindenane-type sesquiterpenoid dimer 2)RDKit 3D 92101 0 0 0 0 0 0 0 0999 V2000 -0.4453 -0.3646 -4.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 0.6899 -3.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 1.3593 -2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 1.3098 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 2.5041 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 2.8255 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 1.9158 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 0.5253 0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3167 0.3370 1.5609 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6011 -1.1343 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 1.2573 2.6357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9033 0.9339 4.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 1.7644 3.5203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4772 1.1714 3.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1653 0.0283 3.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 2.2325 3.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 1.7072 2.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 1.2782 4.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 1.1170 5.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 1.1581 3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 2.0914 4.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 0.2435 2.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -0.7721 2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6109 -1.1258 0.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 -0.7420 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 0.0634 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 -1.5297 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 -2.3513 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 -3.0112 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -3.6390 -0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 -2.7397 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -3.0170 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -1.8947 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -0.7371 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -0.2847 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 0.7551 1.6033 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6306 0.1239 -0.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1840 -0.7506 -1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -1.9197 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -2.8451 -2.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 4.2665 -1.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4481 4.9273 -2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 4.8719 -1.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0545 3.7558 -2.4264 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1190 3.6788 -3.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 3.9225 -1.9259 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1131 4.8888 -2.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 2.5362 -1.8597 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6937 2.3724 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 2.5120 -2.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 1.3748 -3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 0.9925 -4.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 -0.4394 -4.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 -0.1381 -5.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -1.3356 -3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 2.1980 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -0.1596 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -1.2581 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 -1.8545 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -1.4448 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 1.9460 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 -0.0653 4.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 1.4371 4.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 2.8250 3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 0.3462 4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 2.7379 4.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 3.0265 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 1.9116 5.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 1.9717 4.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 3.1312 4.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6651 0.1881 2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 -0.4488 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -1.6859 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4094 -0.8357 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 -2.2010 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.6883 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 -3.1224 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -3.0774 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -3.9759 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -1.1390 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 0.1637 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.6873 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 4.7732 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 4.3046 -3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 5.8893 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 5.7899 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 3.0280 -4.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 4.6716 -4.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 3.2954 -4.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 4.3460 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 4.6774 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 1.5404 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 39 38 1 0 36 9 1 0 41 6 1 0 6 5 1 0 48 46 1 0 46 47 1 0 3 2 2 0 9 11 1 0 11 13 1 0 13 14 1 0 14 36 1 0 51 52 2 0 39 40 2 0 2 51 1 0 33 32 1 0 2 1 1 0 11 12 1 0 13 12 1 0 51 50 1 0 9 10 1 1 43 42 1 0 14 15 1 1 41 42 1 0 8 57 1 6 50 48 1 0 32 31 1 0 44 45 1 6 31 29 1 0 5 44 1 0 29 30 2 0 48 49 1 1 29 28 1 0 48 3 1 0 28 27 1 0 27 25 1 0 9 8 1 0 25 24 1 0 36 35 1 0 25 26 2 0 35 34 1 0 24 23 1 0 37 8 1 0 23 22 1 0 37 34 1 0 22 20 2 0 44 46 1 0 20 18 1 0 5 4 2 0 18 17 1 0 4 3 1 0 20 21 1 0 44 43 1 0 18 19 2 0 43 41 1 0 14 16 1 0 34 33 2 0 8 7 1 0 6 7 2 0 17 16 1 0 33 39 1 0 36 82 1 6 37 38 1 6 37 4 1 0 46 90 1 1 43 86 1 1 41 83 1 1 47 91 1 0 1 53 1 0 1 54 1 0 1 55 1 0 42 84 1 0 42 85 1 0 45 87 1 0 45 88 1 0 45 89 1 0 49 92 1 0 35 80 1 0 35 81 1 0 11 61 1 6 13 64 1 1 32 78 1 0 32 79 1 0 12 62 1 0 12 63 1 0 10 58 1 0 10 59 1 0 10 60 1 0 15 65 1 0 28 76 1 0 28 77 1 0 27 74 1 0 27 75 1 0 23 72 1 0 23 73 1 0 22 71 1 0 21 68 1 0 21 69 1 0 21 70 1 0 16 66 1 0 16 67 1 0 7 56 1 0 M END PDB for NP0036643 (lindenane-type sesquiterpenoid dimer 2)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -0.445 -0.365 -4.177 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.923 0.690 -3.255 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.344 1.359 -2.257 0.00 0.00 C+0 HETATM 4 C UNK 0 1.006 1.310 -1.725 0.00 0.00 C+0 HETATM 5 C UNK 0 1.615 2.504 -1.751 0.00 0.00 C+0 HETATM 6 C UNK 0 2.800 2.825 -0.995 0.00 0.00 C+0 HETATM 7 C UNK 0 3.383 1.916 -0.207 0.00 0.00 C+0 HETATM 8 C UNK 0 2.808 0.525 0.053 0.00 0.00 C+0 HETATM 9 C UNK 0 2.317 0.337 1.561 0.00 0.00 C+0 HETATM 10 C UNK 0 2.601 -1.134 1.970 0.00 0.00 C+0 HETATM 11 C UNK 0 2.919 1.257 2.636 0.00 0.00 C+0 HETATM 12 C UNK 0 2.903 0.934 4.115 0.00 0.00 C+0 HETATM 13 C UNK 0 1.803 1.764 3.520 0.00 0.00 C+0 HETATM 14 C UNK 0 0.477 1.171 3.056 0.00 0.00 C+0 HETATM 15 O UNK 0 0.165 0.028 3.845 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.649 2.232 3.130 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.965 1.707 2.886 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.605 1.278 4.001 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.099 1.117 5.102 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.060 1.158 3.746 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.901 2.091 4.561 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.582 0.244 2.907 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.830 -0.772 2.110 0.00 0.00 C+0 HETATM 24 O UNK 0 -4.611 -1.126 0.959 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.150 -0.742 -0.258 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.252 0.063 -0.473 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.853 -1.530 -1.340 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.857 -2.351 -2.150 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.833 -3.011 -1.256 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.103 -3.639 -0.243 0.00 0.00 O+0 HETATM 31 O UNK 0 -1.585 -2.740 -1.704 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.500 -3.017 -0.804 0.00 0.00 C+0 HETATM 33 C UNK 0 0.446 -1.895 -0.981 0.00 0.00 C+0 HETATM 34 C UNK 0 0.586 -0.737 -0.332 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.085 -0.285 0.930 0.00 0.00 C+0 HETATM 36 C UNK 0 0.802 0.755 1.603 0.00 0.00 C+0 HETATM 37 C UNK 0 1.631 0.124 -0.976 0.00 0.00 C+0 HETATM 38 O UNK 0 2.184 -0.751 -1.977 0.00 0.00 O+0 HETATM 39 C UNK 0 1.489 -1.920 -2.007 0.00 0.00 C+0 HETATM 40 O UNK 0 1.707 -2.845 -2.767 0.00 0.00 O+0 HETATM 41 C UNK 0 3.083 4.266 -1.085 0.00 0.00 C+0 HETATM 42 C UNK 0 3.448 4.927 -2.376 0.00 0.00 C+0 HETATM 43 C UNK 0 1.993 4.872 -1.954 0.00 0.00 C+0 HETATM 44 C UNK 0 1.054 3.756 -2.426 0.00 0.00 C+0 HETATM 45 C UNK 0 1.119 3.679 -3.968 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.415 3.922 -1.926 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.113 4.889 -2.733 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.181 2.536 -1.860 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.694 2.372 -0.542 0.00 0.00 O+0 HETATM 50 O UNK 0 -2.282 2.512 -2.759 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.203 1.375 -3.502 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.059 0.993 -4.280 0.00 0.00 O+0 HETATM 53 H UNK 0 0.645 -0.439 -4.176 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.738 -0.138 -5.208 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.871 -1.336 -3.913 0.00 0.00 H+0 HETATM 56 H UNK 0 4.283 2.198 0.332 0.00 0.00 H+0 HETATM 57 H UNK 0 3.651 -0.160 -0.118 0.00 0.00 H+0 HETATM 58 H UNK 0 3.663 -1.258 2.217 0.00 0.00 H+0 HETATM 59 H UNK 0 2.385 -1.855 1.178 0.00 0.00 H+0 HETATM 60 H UNK 0 2.023 -1.445 2.845 0.00 0.00 H+0 HETATM 61 H UNK 0 3.684 1.946 2.316 0.00 0.00 H+0 HETATM 62 H UNK 0 2.672 -0.065 4.462 0.00 0.00 H+0 HETATM 63 H UNK 0 3.628 1.437 4.747 0.00 0.00 H+0 HETATM 64 H UNK 0 1.778 2.825 3.735 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.242 0.346 4.677 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.630 2.738 4.106 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.478 3.026 2.393 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.753 1.912 5.631 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.969 1.972 4.350 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.635 3.131 4.344 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.665 0.188 2.816 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.827 -0.449 1.836 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.731 -1.686 2.705 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.409 -0.836 -1.978 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.588 -2.201 -0.880 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.343 -1.688 -2.856 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.364 -3.122 -2.739 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.834 -3.077 0.238 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.050 -3.976 -1.078 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.267 -1.139 1.590 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.048 0.164 0.697 0.00 0.00 H+0 HETATM 82 H UNK 0 0.720 1.687 1.024 0.00 0.00 H+0 HETATM 83 H UNK 0 3.325 4.773 -0.158 0.00 0.00 H+0 HETATM 84 H UNK 0 3.805 4.305 -3.188 0.00 0.00 H+0 HETATM 85 H UNK 0 3.947 5.889 -2.327 0.00 0.00 H+0 HETATM 86 H UNK 0 1.506 5.790 -1.657 0.00 0.00 H+0 HETATM 87 H UNK 0 0.349 3.028 -4.391 0.00 0.00 H+0 HETATM 88 H UNK 0 0.985 4.672 -4.414 0.00 0.00 H+0 HETATM 89 H UNK 0 2.085 3.295 -4.317 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.389 4.346 -0.912 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.064 4.677 -2.660 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.213 1.540 -0.551 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 3 51 1 CONECT 3 2 48 4 CONECT 4 5 3 37 CONECT 5 6 44 4 CONECT 6 41 5 7 CONECT 7 8 6 56 CONECT 8 57 9 37 7 CONECT 9 36 11 10 8 CONECT 10 9 58 59 60 CONECT 11 9 13 12 61 CONECT 12 11 13 62 63 CONECT 13 11 14 12 64 CONECT 14 13 36 15 16 CONECT 15 14 65 CONECT 16 14 17 66 67 CONECT 17 18 16 CONECT 18 20 17 19 CONECT 19 18 CONECT 20 22 18 21 CONECT 21 20 68 69 70 CONECT 22 23 20 71 CONECT 23 24 22 72 73 CONECT 24 25 23 CONECT 25 27 24 26 CONECT 26 25 CONECT 27 28 25 74 75 CONECT 28 29 27 76 77 CONECT 29 31 30 28 CONECT 30 29 CONECT 31 32 29 CONECT 32 33 31 78 79 CONECT 33 32 34 39 CONECT 34 35 37 33 CONECT 35 36 34 80 81 CONECT 36 9 14 35 82 CONECT 37 8 34 38 4 CONECT 38 39 37 CONECT 39 38 40 33 CONECT 40 39 CONECT 41 6 42 43 83 CONECT 42 43 41 84 85 CONECT 43 42 44 41 86 CONECT 44 45 5 46 43 CONECT 45 44 87 88 89 CONECT 46 48 47 44 90 CONECT 47 46 91 CONECT 48 46 50 49 3 CONECT 49 48 92 CONECT 50 51 48 CONECT 51 52 2 50 CONECT 52 51 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 7 CONECT 57 8 CONECT 58 10 CONECT 59 10 CONECT 60 10 CONECT 61 11 CONECT 62 12 CONECT 63 12 CONECT 64 13 CONECT 65 15 CONECT 66 16 CONECT 67 16 CONECT 68 21 CONECT 69 21 CONECT 70 21 CONECT 71 22 CONECT 72 23 CONECT 73 23 CONECT 74 27 CONECT 75 27 CONECT 76 28 CONECT 77 28 CONECT 78 32 CONECT 79 32 CONECT 80 35 CONECT 81 35 CONECT 82 36 CONECT 83 41 CONECT 84 42 CONECT 85 42 CONECT 86 43 CONECT 87 45 CONECT 88 45 CONECT 89 45 CONECT 90 46 CONECT 91 47 CONECT 92 49 MASTER 0 0 0 0 0 0 0 0 92 0 202 0 END SMILES for NP0036643 (lindenane-type sesquiterpenoid dimer 2)[H]O[C@@]1([H])[C@@]2(O[H])OC(=O)C(=C2C2=C3C(=C([H])[C@]4([H])[C@]22OC(=O)C5=C2C([H])([H])[C@@]2([H])[C@](O[H])(C([H])([H])OC(=O)\C(=C([H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC5([H])[H])C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]5([H])[C@]42C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@]13C([H])([H])[H])C([H])([H])[H] INCHI for NP0036643 (lindenane-type sesquiterpenoid dimer 2)InChI=1S/C39H40O13/c1-15-7-8-48-26(40)5-6-27(41)49-13-19-21-12-24-35(3,22-11-23(22)37(24,46)14-50-31(15)42)25-10-18-17-9-20(17)36(4)29(18)30(38(21,25)51-33(19)44)28-16(2)32(43)52-39(28,47)34(36)45/h7,10,17,20,22-25,34,45-47H,5-6,8-9,11-14H2,1-4H3/b15-7-/t17-,20-,22-,23+,24-,25+,34-,35+,36+,37+,38+,39+/m1/s1 3D Structure for NP0036643 (lindenane-type sesquiterpenoid dimer 2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C39H40O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 716.7360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 716.24689 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,5S,7R,8S,9R,10S,16R,28Z,33S,34S,36R,37R)-9,10,33-trihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,5S,7R,8S,9R,10S,16R,28Z,33S,34S,36R,37R)-9,10,33-trihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])[C@@]2(O[H])OC(=O)C(=C2C2=C3C(=C([H])[C@]4([H])[C@]22OC(=O)C5=C2C([H])([H])[C@@]2([H])[C@](O[H])(C([H])([H])OC(=O)\C(=C([H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC5([H])[H])C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]5([H])[C@]42C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@]13C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H40O13/c1-15-7-8-48-26(40)5-6-27(41)49-13-19-21-12-24-35(3,22-11-23(22)37(24,46)14-50-31(15)42)25-10-18-17-9-20(17)36(4)29(18)30(38(21,25)51-33(19)44)28-16(2)32(43)52-39(28,47)34(36)45/h7,10,17,20,22-25,34,45-47H,5-6,8-9,11-14H2,1-4H3/b15-7-/t17-,20-,22-,23+,24-,25+,34-,35+,36+,37+,38+,39+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VGSPAUMJAFWBKC-QKNXHTSHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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