3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
5.0253 0.9121 -1.4066 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 0.5070 2.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 0.0929 0.2424 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 -1.7284 0.9236 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8541 -1.6652 -1.3185 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 1.2297 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 0.7072 1.0871 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5305 0.8864 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 2.1843 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 0.4336 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 2.5073 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 2.9853 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7916 0.5711 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 2.6406 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6121 -0.5697 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9522 1.8254 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 -0.3386 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 -0.5387 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 0.0233 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8650 -1.5788 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1032 -0.8553 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9425 -2.4574 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0616 -2.0956 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 -2.8549 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4123 -2.8237 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 1.4711 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -0.5616 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6548 3.1426 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 3.9869 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 3.6338 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9084 2.1789 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7661 -0.1587 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 0.9830 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0030 -1.8772 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9741 -0.5744 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9107 -3.4228 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9004 -2.7798 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 -3.7861 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7452 -3.7293 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 32 1 0 0 0 0
3 8 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
4 24 1 0 0 0 0
5 18 2 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-chloropyrazin-2-yl)-(2-phenylquinolin-7-yl)methanol
4.2 InChl
InChI=1S/C20H14ClN3O/c21-20-18(22-10-11-23-20)19(25)15-7-6-14-8-9-16(24-17(14)12-15)13-4-2-1-3-5-13/h1-12,19,25H
4.3 InChlKey
FDRODISLZBQQCO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)C(C4=NC=CN=C4Cl)O)C=C2
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
