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
4.9941 -0.9480 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5388 -0.0842 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5592 -0.4914 -0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7511 0.7455 0.2609 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3749 0.8392 -0.4112 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4551 -0.4411 -0.0539 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9080 -0.2380 0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7633 -1.7420 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 1.8981 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 -1.7377 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1090 1.2945 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9052 -0.4001 -0.6672 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3713 2.1131 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.5422 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 2.1788 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5473 0.9308 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -0.6382 2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8973 -0.5078 -2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 -1.5817 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 1.0244 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8815 -1.4941 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 -0.1779 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 0.6753 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 0.8959 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 -0.4345 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6625 -1.7997 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 -2.6517 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 2.7419 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7227 2.2718 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3971 -1.8969 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1811 -2.6087 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8267 1.5309 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5046 1.7393 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 3.0017 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 2.1537 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8865 -0.5374 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 0.3011 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 -1.4571 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 2.2960 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 3.0778 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -0.3833 2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1425 -0.1453 2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8185 -1.7223 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 -0.3718 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2570 0.2427 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -1.4895 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 -2.5813 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7817 -1.8964 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 1.9835 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4221 -2.3805 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 48 1 0 0 0 0
2 22 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 14 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 13 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 17 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 16 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 2 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
4.3 InChlKey
XWALNWXLMVGSFR-HLXURNFRSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C)O)CCC4=CC(=O)C=CC34C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C
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
