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
-5.2062 -1.0265 -0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 1.8371 0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6364 -0.5208 0.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 0.6732 -0.3250 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8773 -0.5444 0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6961 0.7156 0.0413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0128 -0.5603 -0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2769 -1.8040 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0862 1.8483 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 -1.8530 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0162 1.9540 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 -0.2077 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4877 1.2887 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 -0.6098 1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4909 -0.5492 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4523 1.9939 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 0.6693 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 -1.7329 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 0.6676 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6307 -1.7191 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 -0.5198 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2319 0.5742 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 0.7265 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 -0.5162 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 -1.8411 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7347 -2.7029 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8847 2.7313 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9860 2.1428 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 -2.0580 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 -2.7152 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 2.8737 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 1.9371 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 1.4793 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2293 1.6854 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8364 -0.6983 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3122 0.2669 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -1.4807 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 2.3180 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 2.7528 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 -2.6910 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 -2.6519 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6178 2.5317 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9242 0.3961 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 1 0 0 0 0
2 42 1 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 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 33 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 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 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
20 21 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S)-3,4-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1
4.3 InChlKey
XQZVQQZZOVBNLU-QDTBLXIISA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)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
