3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-3.6158 -0.0553 -1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0124 -0.0949 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7915 -1.3521 0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 0.8983 -0.2215 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3654 -0.3468 0.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1161 0.8759 0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6406 -0.3927 -0.1066 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1146 -0.4861 0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6341 -1.5750 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1939 -1.6850 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 0.0420 -0.5424 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4439 2.0670 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6762 2.1382 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 1.5455 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 0.8521 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 -0.5288 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 2.0992 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 -1.6202 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 -0.8036 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3666 -1.5771 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0727 0.9651 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8735 -0.7368 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8975 -0.2288 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 0.9224 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 0.8480 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7274 -0.2752 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 -1.5215 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 -2.4929 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 -1.9535 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2842 -2.5257 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 2.9540 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 2.3508 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 3.0303 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7393 2.2427 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5038 1.7138 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2932 2.1068 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 0.2959 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 -1.4512 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 -0.6032 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 2.1399 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 3.0047 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6238 -1.5468 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 -2.6051 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 -0.1151 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 -1.8190 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -0.7330 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 -2.3384 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6754 -1.7803 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 1.9308 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5942 -0.9972 -2.2068 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 23 2 0 0 0 0
3 22 3 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 26 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 10 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 14 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 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
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 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
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
4.2 InChl
InChI=1S/C20H27NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h11,15-17,23H,3-10H2,1-2H3/t15-,16+,17+,18+,19+,20+/m1/s1
4.3 InChlKey
JYCSLUASXDFIEL-HLXURNFRSA-N
4.4 Canonical SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C#N)O)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
