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
-4.7813 -0.8388 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 -1.8212 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5990 -0.4646 -0.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3788 -0.2348 0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5676 0.8326 -0.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2383 1.1735 0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6274 -0.1294 0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6810 -0.2712 -0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5409 -1.5263 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5798 1.9513 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1494 -1.2883 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9679 0.2052 1.0824 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9323 1.2281 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 2.2925 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7244 0.1825 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8903 2.5666 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 1.2776 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 -0.9819 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 -0.9181 2.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5273 -1.0253 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6668 -1.4187 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 1.0954 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 -0.2484 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -1.6382 -2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3101 0.4367 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 1.5468 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 -0.4556 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 -1.8965 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 -2.3570 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 2.5415 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 2.6402 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 -1.1085 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 -2.2203 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 0.6331 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6718 1.6611 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3216 1.3798 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 3.2187 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 2.0155 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3235 1.0996 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8279 0.4087 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7698 2.9976 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4216 3.3111 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 -1.8285 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 -0.6715 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4620 -0.5472 2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6597 -1.8437 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9539 -1.2030 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5899 -0.6507 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9844 -1.7853 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 -2.2606 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 1.8835 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 -2.1819 -3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7678 -1.8740 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 48 1 0 0 0 0
2 3 1 0 0 0 0
2 53 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 22 2 0 0 0 0
18 21 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 24 3 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1
4.3 InChlKey
ISHXLNHNDMZNMC-VTKCIJPMSA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34
4.5 lsomeric SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C/C(=N/O)/CC[C@H]34
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
