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
-0.8564 2.9857 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -2.8807 0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9406 0.4414 -0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5377 1.0544 -0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 -0.3913 0.1627 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6720 0.5920 0.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2591 -0.5409 -0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0844 0.3873 -0.3621 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2273 1.0330 -0.2709 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6930 -0.9841 0.0223 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1056 1.9892 -0.0933 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3581 2.1435 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6705 -1.4216 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 -2.0864 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -1.9219 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1905 1.3880 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 1.2818 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0964 -0.8897 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8501 -0.5877 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 -1.1856 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 0.2342 -0.6548 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8396 -1.2187 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4162 0.5779 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 0.5129 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2786 -0.4446 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 0.4133 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 1.0987 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2050 2.1847 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4441 2.1788 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 3.1226 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 -1.3831 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4412 -2.4445 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 -2.0434 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1929 -3.0781 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1319 2.2839 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2254 1.6492 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 2.2755 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 1.3048 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8327 -1.5232 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0862 -1.0943 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 0.0761 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -1.6117 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 -0.3990 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 -1.4055 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 -1.8997 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5444 0.3733 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 -1.2552 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3390 -2.1761 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 -0.4423 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 3.8535 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4859 -0.2285 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 15 2 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 23 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 20 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,7S,8S,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-11,16-dione
4.2 InChl
InChI=1S/C19H28O4/c1-18-8-12(21)7-13(18)16-14(22)6-10-5-11(20)3-4-19(10,2)17(16)15(23)9-18/h10-11,13-14,16-17,20,22H,3-9H2,1-2H3/t10-,11+,13+,14+,16-,17+,18+,19+/m1/s1
4.3 InChlKey
WNLTXJGYAZRERY-YUGBDXPCSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C[C@@H]1C[C@@H]([C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC(=O)C4)C)O)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
