3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-4.6241 1.1993 1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8807 0.1635 1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 0.4223 -0.2054 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5146 -0.8342 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7546 0.3381 -0.9596 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8100 -0.6848 0.3230 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6053 0.5662 -0.1036 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4754 -0.9991 -0.5772 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3976 1.7498 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 -2.1314 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 1.7928 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5829 -2.2285 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8444 -1.8051 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 1.5212 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8540 0.3241 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5539 0.3914 -2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0005 -1.0109 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0514 -1.1555 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 0.6090 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 1.5460 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 0.2257 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5944 0.4073 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 -0.8831 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 -0.5679 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3567 -1.1035 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 1.9279 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 2.5934 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3802 -2.9960 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 -2.2092 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6310 1.8487 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 2.7139 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -3.1360 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4269 -2.3623 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5088 -2.6917 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 -2.1174 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2426 2.4827 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5987 1.4513 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8653 -0.3720 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 1.3648 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 0.2399 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6422 -1.8873 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1950 -1.0665 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0171 -1.3150 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 -1.5129 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -0.2335 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 1.5179 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2191 0.6087 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 1.7349 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 2.3420 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 14 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 24 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
4.2 InChl
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1
4.3 InChlKey
RAJWOBJTTGJROA-QJISAEMRSA-N
4.4 Canonical SMILES
CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)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
