3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.1739 -0.3567 1.9154 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -2.7132 -0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5144 0.4010 1.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 0.7904 0.2143 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8144 -0.5210 -0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6655 0.8387 -0.4049 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1816 -0.3477 0.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6566 -0.3617 -0.4029 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1976 -0.2141 0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0692 1.8779 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 -1.6763 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 2.1702 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4471 1.2660 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 -1.6730 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2709 1.0384 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 2.2079 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 -0.7952 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 -1.3935 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 -0.7251 -1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 -1.2421 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4987 1.2700 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4133 0.1589 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9398 0.8615 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7574 0.7519 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -0.2036 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9975 -0.8536 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9068 2.7989 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9998 2.1328 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 -1.5962 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5067 -2.6381 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 3.0049 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0849 2.3263 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 1.3513 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9311 1.8027 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 2.1945 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8987 3.1636 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 0.0267 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -1.6915 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 -0.9708 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 -1.2833 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2162 -2.4203 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0489 -0.1050 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4454 -1.7688 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 -0.5880 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4945 -1.9368 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3122 -1.4672 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8913 2.2752 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 -1.3088 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 48 1 0 0 0 0
2 14 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
4.2 InChl
InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16?,17+,18-,19-/m0/s1
4.3 InChlKey
WTPMRQZHJLJSBO-LZFPPVAXSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4O)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4O)C
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
