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
-4.8455 0.6113 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1309 -0.7575 1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 0.5118 1.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 0.3063 -0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5123 -0.9262 0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1756 -0.8521 -0.7285 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5953 0.4275 -0.2540 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6956 -0.1176 0.5359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6657 1.5559 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4394 -2.1079 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 1.7012 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9421 0.5210 -1.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8354 -1.6244 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6724 -2.1230 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 0.5230 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 -2.0081 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 -0.7472 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 1.7766 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 1.7378 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 0.0410 1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5416 1.7010 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 -0.7818 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4064 0.4615 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 0.1699 3.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 -0.9719 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 -0.7728 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 0.3031 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 1.4673 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2183 2.4907 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 -2.9993 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4509 -2.3735 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 1.9913 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 2.5353 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7140 0.5342 -2.0973 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5554 -1.7778 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 -2.2185 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 -2.9945 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -2.3105 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8509 0.6595 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2605 -0.3463 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 -1.9811 -2.2779 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6388 -2.8998 -0.9500 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1883 2.6897 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 1.8690 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6322 1.4365 -2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2379 2.3519 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7475 2.4062 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6294 0.1690 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1756 2.5872 0.6754 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8554 1.6647 1.4124 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3552 -1.7349 0.1521 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3811 0.2844 4.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9727 -0.6119 1.5810 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
M ISO 6 34 2 41 2 42 2 49 2 50 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
(3Z,8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[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/i5D2,6D2,13D,16D
4.3 InChlKey
ISHXLNHNDMZNMC-VWACAVPESA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34
4.5 lsomeric SMILES
[2H]C\1=C2[C@](CC(/C1=N/O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3CC2([2H])[2H])CC[C@]4(C#C)O)CC)[2H]
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
