3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
5.0753 0.1263 1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5552 1.7462 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7335 0.3805 0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 0.4479 0.6064 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4581 -0.8574 0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7611 0.4236 -0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5292 -0.7933 -0.5693 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4913 0.4259 -0.3606 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5108 -0.8933 0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4343 1.7199 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3945 -2.1388 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9217 1.4997 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 -2.1201 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6592 1.6144 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 -1.9989 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 -0.9707 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6943 -0.2443 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5342 0.5479 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 -1.7327 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0805 1.5635 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7776 0.2311 -0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9127 1.0227 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 0.5110 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 -0.8801 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 -0.7219 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 -0.9148 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 2.0972 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 2.5207 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1814 -3.0322 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 -2.2828 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 1.2341 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4043 2.4725 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 -3.0330 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 -2.1550 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 1.6269 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2021 2.5688 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 -2.9718 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9407 -2.0285 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 -1.8893 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8693 -1.0442 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 -0.2087 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 0.4384 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1339 1.5270 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2571 -2.0051 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5144 -2.2312 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 1.7499 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6594 2.3822 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7322 0.1938 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0325 1.2922 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5140 1.9314 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5025 0.3104 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6447 0.8784 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3776 2.1145 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 52 1 0 0 0 0
2 3 1 0 0 0 0
2 53 1 0 0 0 0
3 17 2 0 0 0 0
4 5 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 7 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 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 21 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
18 41 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
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S,8S,9S,10S,13S,14R,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C19H31NO2/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20-22)19(15,2)10-8-16(14)18/h12-16,21-22H,3-11H2,1-2H3/b20-17-/t12-,13+,14+,15+,16-,18-,19-/m0/s1
4.3 InChlKey
CWINRPKWTQFSKW-USHUHDOSSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@H]3[C@@H]2CC[C@]\4([C@@H]3CC/C4=N/O)C)O
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
