3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-5.2036 1.0796 -0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -2.9869 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6841 0.5819 -0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7759 0.6298 -0.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0596 -0.6554 0.3314 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5699 -0.6533 -0.0162 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1181 0.5538 0.6806 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2150 0.2782 0.3005 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1536 1.8070 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9477 -1.7706 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6337 1.8858 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3732 -1.1997 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7130 0.9024 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1070 -1.9500 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5990 0.5722 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -1.9380 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 -0.6294 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.7674 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6553 -0.6236 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 1.7712 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3574 0.5775 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1284 -0.7227 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4417 -0.5650 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 0.3893 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3320 0.3746 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3389 1.7007 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6210 2.7524 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 -2.6960 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 -2.0008 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 2.2253 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 2.6704 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9107 -1.3135 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9513 -1.7377 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 1.0051 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 0.1073 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 1.8349 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3306 -2.7960 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 -2.1259 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0713 0.7313 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8727 2.7236 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 -1.5495 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 2.7167 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0083 1.4988 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 1 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,17,19,21H,4-7,9H2,1H3/t12-,13-,15+,17+,18+/m1/s1
4.3 InChlKey
ZHTDDOWJIRXOMA-YVEZLPLXSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CC(=O)C4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC(=O)C4=C3C=CC(=C4)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
