3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
6.4405 -0.4111 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1521 2.8903 0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6596 -2.6927 -0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 1.0859 -0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7127 -0.1490 0.4357 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2593 0.1145 0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5833 0.5188 -0.5818 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8399 0.8592 -0.5408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6007 1.9060 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 -0.3795 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 2.1767 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 -0.5718 0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4095 0.9711 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5540 0.7243 0.1708 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5074 1.6944 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 -0.9691 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 -1.2643 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 1.3445 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 2.0504 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5034 -1.0309 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0176 -0.4519 -0.4290 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5027 0.8834 2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4988 -1.1830 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3850 -0.3838 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 -1.7851 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0713 0.4396 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 -2.0479 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4059 -0.7582 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4224 1.7391 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0160 1.9802 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8202 1.4680 -2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9607 -3.1473 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2213 -2.5486 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0558 -1.6206 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3170 -1.4515 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7352 -0.8139 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 0.2139 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 2.8653 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5848 1.3915 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 2.6995 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1717 2.8742 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0423 -0.8374 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 2.0725 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 2.5519 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1972 -0.5776 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3669 -1.9985 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 -1.9185 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 -1.7668 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 2.2548 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1460 0.6636 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 2.9609 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9836 1.5924 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 2.4106 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0011 -1.6639 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7621 -1.0480 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 1.9656 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 0.6786 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4466 0.6107 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8917 -0.7158 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8613 -2.2150 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 0.0866 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9348 -1.3525 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -0.6009 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 -1.6483 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6618 -2.6847 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5830 1.3179 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5217 0.2754 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4927 -0.9120 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1426 -0.5200 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3891 2.0220 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8454 1.3294 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0758 2.1591 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 2.9518 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9736 1.6351 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9044 1.3964 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3451 0.8692 -2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 2.5163 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6057 -2.8494 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4536 -4.0814 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0328 -3.3595 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2976 -2.7493 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7256 -3.4807 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0641 -1.8286 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0775 3.5184 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0811 -1.0573 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9996 -0.7817 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8040 -2.4237 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 34 1 0 0 0 0
2 29 1 0 0 0 0
2 84 1 0 0 0 0
3 34 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 36 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 20 2 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 42 1 0 0 0 0
13 21 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 27 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 35 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
4.2 InChl
InChI=1S/C32H52O3/c1-21(34)35-26-12-13-29(6)24(28(26,4)5)11-14-31(8)25(29)10-9-22-23-19-27(2,3)15-17-32(23,20-33)18-16-30(22,31)7/h9,23-26,33H,10-20H2,1-8H3/t23-,24-,25+,26-,29-,30+,31+,32+/m0/s1
4.3 InChlKey
HXBWNAVRXULPIK-NEIIXNPVSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
