3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
1.7647 1.2840 2.6952 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3338 -0.3394 2.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1934 -2.4707 -0.9440 O 0 5 0 0 0 0 0 0 0 0 0 0
3.4019 -2.2622 -2.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5396 -1.4933 0.3634 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6907 -0.0649 0.8480 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 -2.0059 -1.1499 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.1096 -1.6558 -1.0237 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5361 -3.0614 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 -1.4085 -1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 -0.5065 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 0.3698 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0627 1.9618 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5687 -2.4181 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3373 -3.3509 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 2.3823 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2861 0.7387 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3010 1.5650 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 0.1914 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1067 2.7676 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5391 3.6073 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1848 -0.6349 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 3.9814 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 4.4003 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 0.4908 1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4588 -1.1638 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 -0.0383 1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1562 -0.8656 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 -0.9324 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 -3.1469 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2919 -3.8428 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9741 -1.3532 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0525 -2.2076 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8004 -0.4609 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 -2.3098 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8326 -2.2004 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2085 -3.4481 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 -3.3452 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 -4.3401 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5418 -2.6175 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3430 1.8571 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 2.4783 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5622 3.9542 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 -0.8562 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6375 4.6004 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 5.3457 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 0.1944 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1503 -1.2594 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 17 2 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 15 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
10 34 1 0 0 0 0
11 12 1 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 20 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 25 2 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
N-butan-2-yl-1-(2-fluoro-5-nitrophenyl)-N-methylisoquinoline-3-carboxamide
4.2 InChl
InChI=1S/C21H20FN3O3/c1-4-13(2)24(3)21(26)19-11-14-7-5-6-8-16(14)20(23-19)17-12-15(25(27)28)9-10-18(17)22/h5-13H,4H2,1-3H3
4.3 InChlKey
GXXKDYZSBGOJQN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)[N+](=O)[O-])F
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
