3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
7.0570 -1.2147 -0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7706 2.7176 1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 1.1273 2.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 0.9608 0.0413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8129 0.8171 -0.6725 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3135 -0.4699 0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6886 -0.2093 0.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8536 -0.5424 0.5254 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1236 -0.2976 -0.4027 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6487 0.4807 -0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8184 1.0755 -0.3503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5836 1.9023 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4115 -1.4633 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5666 2.1902 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 -1.5713 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0410 1.8955 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 2.0979 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2214 0.4514 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1658 -1.2276 0.2457 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3746 -1.9868 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 1.5935 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 0.3235 -2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2150 0.7233 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5143 -0.6611 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 -0.3131 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7103 -0.9732 0.2076 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8078 -2.0699 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9821 1.6151 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7527 1.4546 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8478 0.8753 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 -2.6739 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0652 -3.0081 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 -3.6192 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3267 -0.8363 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 0.1589 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0474 -0.5877 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 0.1445 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 2.9326 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 1.6212 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 -1.1772 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8516 -2.4662 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0489 2.8599 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 2.6971 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 -2.0843 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 -2.2134 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5971 2.5719 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 2.3219 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5005 3.0954 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 1.8322 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1319 -1.1184 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7376 -2.4666 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 -2.6227 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4297 1.7510 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 2.5921 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 0.9959 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 1.0344 -2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 -0.6491 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 0.2229 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 0.6315 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 1.4426 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1838 -0.5376 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0636 -1.2813 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -0.7360 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 0.7411 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 -0.7938 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7318 -1.0599 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2240 -3.0590 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7984 -2.0175 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5393 2.4914 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3224 1.2804 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 1.3717 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5977 0.1608 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4962 1.8615 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9405 0.9341 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3061 -2.1013 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9422 -2.6109 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1676 -2.6463 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0882 -4.0939 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 3.0805 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7814 -4.6667 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8571 -3.3699 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 75 1 0 0 0 0
2 28 1 0 0 0 0
2 79 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 26 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 24 1 0 0 0 0
19 31 1 0 0 0 0
19 50 1 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 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 24 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
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
29 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 32 1 0 0 0 0
31 33 2 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1
4.3 InChlKey
QGJZLNKBHJESQX-ULZDWRHHSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 三棱 |
Common Burreed Tuber |
Rhizoma Sparganii |
| 泽兰 |
Hirsute Shiny Bugleweed Herb |
Herba Lycopi |
7. 相关靶点
8. 相关疾病
