3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
1.0874 -0.1629 2.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 -2.1207 1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4232 -2.3443 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 0.8274 -0.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1473 -0.5000 -0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4915 0.6873 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5865 -1.5451 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 -0.7388 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3394 1.9865 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 -1.3670 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 -0.2893 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 2.2445 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 1.7082 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0538 0.9888 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9439 0.9962 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 -1.0415 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 -1.4007 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3424 1.1424 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1777 0.0309 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 -1.2418 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 0.2258 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1380 1.0362 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1713 0.8778 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7169 1.0837 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 -1.4900 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 -2.5712 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 -1.3976 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 -0.7083 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 2.9053 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 1.8658 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 -2.3417 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9951 -0.7453 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1187 2.7191 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5491 2.9547 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8313 1.5308 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 2.7367 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 1.6451 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8477 2.0179 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 0.3181 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 0.8666 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 -2.4089 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 2.1437 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2873 -0.4946 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1833 -0.7307 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 -2.2423 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7623 2.0649 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2324 1.0836 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8022 0.5709 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8627 0.2959 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2657 0.9266 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7942 1.8986 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 43 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
4.2 InChl
InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1
4.3 InChlKey
ATHWSPHADLLZSS-PXNSSMCTSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O
4.5 lsomeric SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)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 |
| 胶粘香茶菜 |
Slimy Rabdosia |
Isodon glutinosa |
| 日本花柏 |
Sawara False Cypress |
Chamaecyparis pisifera |
7. 相关靶点
8. 相关疾病
