3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-6.3629 -1.7809 -0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2108 3.6545 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3661 -0.0651 0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 2.0454 -0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2805 1.7266 -0.8402 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5840 -4.6309 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4358 -0.3506 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7055 -0.1578 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 1.2527 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0608 -1.7244 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2997 -1.5366 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2788 1.2250 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 1.2220 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 0.1365 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 1.2087 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 0.7005 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0537 0.6802 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 1.7212 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1192 0.6884 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 2.3823 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6556 -1.2610 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2084 -0.1067 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8019 -2.0606 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -1.4902 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 -3.4792 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 -0.3528 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0401 0.4097 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3626 0.6147 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6524 -0.0070 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0186 1.5958 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 2.0175 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4378 -2.5258 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1694 -1.9126 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3203 -1.5870 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7186 -2.3310 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 0.2997 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 2.1432 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4884 0.2834 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6552 2.7016 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 -1.7089 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1864 0.3366 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9457 -2.1170 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 4.1979 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 20 1 0 0 0 0
2 43 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
4 39 1 0 0 0 0
5 15 2 0 0 0 0
5 18 1 0 0 0 0
6 25 3 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 20 2 0 0 0 0
14 17 2 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-1H-indole-5-carbonitrile
4.2 InChl
InChI=1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,22,24H,5-8,12H2
4.3 InChlKey
BLTVBQXJFVRPFK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CC2=CN=C(C=C2)C3=C(NC4=C3C=C(C=C4)C#N)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
