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
-4.8897 1.6568 -0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9958 0.2009 -1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 0.7276 0.4532 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7142 -0.4911 -0.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5423 0.6228 -0.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2584 -0.6713 0.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2161 -0.4566 0.4228 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0036 -1.8405 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 -1.8599 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 2.0383 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5258 1.7623 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8134 0.9274 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9854 2.1208 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 -0.4035 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 -1.5472 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3989 -0.8199 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3438 -0.7348 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8303 1.0837 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 -1.3836 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0171 1.1251 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 -1.2409 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9187 -0.0077 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8541 -0.8091 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 0.7157 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 -0.3940 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4448 0.5867 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 -2.0878 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5093 -2.6513 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 -1.8399 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 -2.8097 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 2.8961 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5609 2.1238 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3533 2.6182 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 2.0712 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 2.1802 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4341 3.0581 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 -1.5165 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -2.5488 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9471 -1.7375 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 -0.8763 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 0.0117 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 -1.7706 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3684 -0.5714 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 -0.0859 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9920 -2.1222 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8872 -1.5389 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4010 2.1204 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 -2.3074 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3251 -1.6631 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 -0.0330 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5412 -0.4701 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 20 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 21 2 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
4.2 InChl
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1
4.3 InChlKey
WDXRGPWQVHZTQJ-OSJVMJFVSA-N
4.4 Canonical SMILES
CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
4.5 lsomeric SMILES
C/C=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
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
