3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-5.3860 0.2499 -1.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 2.6308 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2896 0.2076 -0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5323 -1.0059 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0695 -1.0486 0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6954 -0.0783 0.4694 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6460 0.2370 0.5514 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6199 1.4801 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -2.1822 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8618 -1.6053 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1136 1.5168 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 -2.2760 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3203 0.2475 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1333 0.2161 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0758 -2.3330 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 0.6807 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7998 -1.0088 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8941 1.3987 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1890 1.9964 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1778 -1.0155 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 1.3768 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9054 0.1705 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 0.1447 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 -0.9212 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0177 -1.0864 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7201 0.1499 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6079 0.2201 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0947 2.3750 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7467 1.5408 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 -3.0320 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2928 -2.5348 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 -1.9076 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 -2.0146 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0432 1.7021 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2485 2.3972 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -3.2015 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 -2.2327 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 1.1413 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 0.2852 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8262 -0.6210 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 -2.6754 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 -3.0777 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3648 2.7061 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4517 1.8455 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0599 2.4078 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 -1.9618 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8410 2.2991 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 3.3049 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5391 0.2832 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8919 0.9363 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8167 -0.8062 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 1 0 0 0 0
2 48 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 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 12 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 11 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 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 23 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
1-[(8S,9S,13S,14S,17S)-1-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
4.2 InChl
InChI=1S/C21H28O2/c1-12-10-14-4-5-15-16(20(14)19(23)11-12)8-9-21(3)17(13(2)22)6-7-18(15)21/h10-11,15-18,23H,4-9H2,1-3H3/t15-,16+,17-,18+,21-/m1/s1
4.3 InChlKey
HQKHIGQZNRPEHK-OHHNFCFSSA-N
4.4 Canonical SMILES
CC1=CC2=C([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4C(=O)C)C)C(=C1)O
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
