3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-4.1826 -0.8037 0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5239 -0.5271 -1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2372 -0.8856 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4621 -1.3320 -0.5386 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4102 0.2496 -0.2947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0164 0.9080 -0.4446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2257 0.8663 0.8750 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6210 0.2242 1.0542 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4260 0.0830 -0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7374 0.7996 0.9359 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2491 0.2865 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 0.8608 2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 -0.4547 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9486 1.4876 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8708 0.1232 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 -1.1909 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 1.2898 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 2.3784 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4180 -0.9946 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0648 -1.6761 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3374 0.5707 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0108 0.5488 -0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1253 1.3947 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3477 -1.3995 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3901 -2.8069 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 -0.8101 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 1.9191 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 0.8654 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 -0.2688 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 1.3206 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -0.1787 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 1.3979 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3078 -0.1673 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3561 -1.5216 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 -0.4010 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4803 1.3784 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8603 2.5642 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 -0.9486 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 0.2297 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 -1.8532 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 -1.1949 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6514 1.1210 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 2.3690 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5091 2.4309 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8617 2.8941 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 2.9750 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1284 -2.7632 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 -1.3222 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3990 1.5806 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8714 -0.0898 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9855 1.0489 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 2.2507 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3934 1.4684 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 1.5522 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3300 -0.8585 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 -2.8041 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3238 -3.2806 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 -3.3767 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 4 1 0 0 0 0
2 55 1 0 0 0 0
3 24 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 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
15 21 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 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 20 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,5S,8R,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-yl] acetate
4.2 InChl
InChI=1S/C21H33NO3/c1-13(23)25-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22-24)21(17,3)11-9-18(16)20/h14-18,24H,4-12H2,1-3H3/b22-19-/t14-,15+,16-,17+,18-,20-,21-/m0/s1
4.3 InChlKey
MAIMKJVHBJVMBS-XKHHXZJISA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]\4([C@@H]3CC/C4=N/O)C)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
