3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
4.7343 0.8666 0.6699 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1471 0.1798 -0.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3111 0.4311 0.5445 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5404 -0.8003 0.0065 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0954 -0.8536 0.5171 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6391 0.4329 0.0246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7295 0.1535 -0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5918 1.7067 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4803 -1.9645 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 1.7159 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8986 -1.3740 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 0.3786 0.4643 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3969 0.4836 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 -2.0844 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7952 -0.8843 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 1.6318 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 -2.0733 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 0.4850 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3928 1.4971 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0864 -0.9338 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9653 0.2511 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 0.7546 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 -0.7358 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 -0.8802 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 0.4314 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 1.7918 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 2.6009 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 -2.8017 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -2.3445 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0025 1.8577 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 2.5927 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 -1.5924 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4272 -1.8515 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 0.3218 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9229 -0.3786 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9369 1.3806 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4165 0.5188 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 -3.0263 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7678 1.8053 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5303 2.5177 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -2.9991 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 0.5249 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9232 2.3666 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5717 1.4517 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5455 -1.8351 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 0.9939 -3.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 42 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 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
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 3 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,4,6,12,15-18,22H,5,7-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
4.3 InChlKey
SWNFRSGMYREPFG-XGXHKTLJSA-N
4.4 Canonical SMILES
CC12CCC3C4CCC(=O)C=C4C=CC3C1CCC2(C#C)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C=C[C@H]3[C@@H]1CC[C@]2(C#C)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
