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
5.3043 -0.8210 -0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 2.8636 -0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6190 -0.2785 0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 0.3619 0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5600 0.5430 0.5443 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1252 -0.8286 0.1982 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8590 -0.4921 -0.1354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5922 -0.6584 -0.3850 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7565 -1.8082 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2214 -1.8859 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2332 -0.4462 0.5690 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9356 1.5815 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 0.6949 0.1343 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1710 1.6792 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 1.0137 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 -1.8437 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3420 1.8468 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9774 0.0811 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6068 -0.6875 -1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6667 0.8370 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5608 -1.4509 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3972 -0.3016 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 -0.1840 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1343 0.8473 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 -1.3129 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7531 -1.5381 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 -2.8138 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 -2.3543 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 -2.5454 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 -1.1089 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 2.0559 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8163 2.3409 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 0.7524 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 1.5083 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5876 2.6279 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9991 1.6082 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8314 1.0450 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 -2.6671 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 -2.2687 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 -0.5711 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0141 0.1676 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4374 1.0742 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9057 0.0240 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -1.6824 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 -0.4560 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9248 0.8403 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0237 1.7768 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -1.1547 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2189 -2.3045 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1421 -1.7350 -0.5651 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 17 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 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 8 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 15 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 20 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
4.2 InChl
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-15,17,22H,3-10H2,1-2H3/t12-,13+,14+,15-,17+,18-,19+/m1/s1
4.3 InChlKey
SOQWQZZNPGBTQR-IFAONHFVSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@H]2O)CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)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
