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
-1.1647 -2.7498 -0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6513 -0.9055 1.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 0.0116 -0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 -0.1642 1.8372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 0.9223 -0.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5222 -0.4633 -0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3545 0.9632 -0.0718 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6644 -0.3521 -0.5072 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6570 -1.3170 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 -1.5207 0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6237 1.9034 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7110 2.1645 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8336 -0.0915 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 1.3930 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8763 -1.1768 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 -0.2422 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7395 2.3037 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5081 1.0121 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -1.3916 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 1.0820 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0619 -1.3087 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6853 -0.0720 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6144 -0.0502 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1080 0.0500 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 1.2176 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 1.0848 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 -0.5409 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6103 -0.8191 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 -2.2835 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 -1.6609 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5848 2.9310 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1870 1.9026 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 3.0915 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7618 2.0360 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6369 1.6991 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5433 1.6937 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5953 -0.5950 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 -2.1504 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 -1.3476 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 2.6470 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2191 3.0723 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4229 -3.4639 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2248 -2.3780 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4051 2.0502 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6521 -2.2176 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4955 -0.7777 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5409 -0.0118 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3855 1.0095 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 42 1 0 0 0 0
2 13 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 24 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9S,11R,13R,14S)-11-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C20H24O4/c1-11(21)24-13-4-6-14-12(9-13)3-5-15-16-7-8-18(23)20(16,2)10-17(22)19(14)15/h4,6,9,15-17,19,22H,3,5,7-8,10H2,1-2H3/t15-,16-,17+,19+,20+/m0/s1
4.3 InChlKey
ODYCPVNRWDWDOS-OCBLOMHFSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC2=C(C=C1)[C@@H]3[C@@H](CC2)[C@@H]4CCC(=O)[C@@]4(C[C@H]3O)C
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
