3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
0.0522 2.5932 0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 1.4114 1.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 1.8845 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5860 -0.9130 -0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 0.1533 -0.1208 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9127 -1.1304 -0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3402 -0.0542 -0.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3776 -2.1957 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 1.2693 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 -1.2035 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 -2.4680 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5748 -0.7453 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 1.7023 -0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9885 -1.7439 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0229 0.5722 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0215 -0.2478 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9655 1.1831 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 -1.7189 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 0.8754 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 -0.1020 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8887 -1.3997 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7640 0.2428 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2093 0.7053 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1567 1.3298 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5144 0.5039 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 -1.8706 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 -3.1522 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0092 2.1373 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4020 0.9295 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 -1.4445 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 -0.9160 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 -2.9291 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1304 -3.2012 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 2.2582 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6619 -1.0465 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3314 -2.6197 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 -2.0967 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7699 0.5527 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 -1.1990 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1147 -0.2475 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2472 -2.7521 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6938 1.9059 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -2.1872 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 3.3682 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 2.2098 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2823 0.9264 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6592 1.5975 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0294 -0.0853 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 1.4322 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7574 2.3186 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8369 1.0566 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5190 -0.6442 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 44 1 0 0 0 0
2 17 1 0 0 0 0
2 45 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 52 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/t15-,16-,19-,20-/m1/s1
4.3 InChlKey
ALGYTGOYQATWBA-XNFNUYLZSA-N
4.4 Canonical SMILES
CC12CCCC(C1CC(C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@]12CCC[C@@]([C@@H]1C[C@H](C3=C2C=CC(=C3)C(C)(C)O)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
7. 相关靶点
8. 相关疾病
