3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
3.4964 -1.6582 1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 -2.0630 0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8552 -1.2822 0.8647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9831 -0.2539 -0.1336 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1387 1.0579 -0.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5280 -0.0768 0.0044 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5682 2.0665 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 -1.3091 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 1.0165 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0756 2.3088 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3625 0.6967 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 -1.7213 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3005 1.7310 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 -0.5964 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2897 0.1785 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0805 -1.3696 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 1.6661 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 -0.8896 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1203 0.0823 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 1.3611 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5731 -0.2475 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0942 -0.7937 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4344 0.9661 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 -0.8702 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 -0.6504 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 3.0397 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2356 1.7027 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1896 -2.2082 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 -0.9323 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6231 0.6774 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9248 1.2348 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 3.0006 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 2.8057 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2515 -2.2193 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0822 -2.4598 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 1.0762 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 2.6240 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3145 2.0723 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3751 0.1388 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 -0.5701 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 1.1633 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0278 2.6855 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 -1.8989 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3428 2.1766 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -2.4933 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1716 -0.9898 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6270 -1.7499 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 -0.0855 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4301 1.7449 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4790 0.6555 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1441 1.4349 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4482 -0.4757 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1869 -0.1805 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4864 -1.7639 2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 45 1 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 20 2 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 23 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
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C21H30O3/c1-19(2,24-5)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)23/h8-9,13,17H,6-7,10-12H2,1-5H3,(H,22,23)/t17-,20-,21-/m1/s1
4.3 InChlKey
QBAITYMIZWFOLG-DUXKGJEZSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC3=C2C=CC(=C3)C(C)(C)OC)(C)C(=O)O
4.5 lsomeric SMILES
C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)OC)(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
7. 相关靶点
8. 相关疾病
