3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.3943 -3.6512 0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 -2.0094 -1.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 -1.8616 0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4651 -0.3069 -1.1093 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3836 -3.1686 0.3356 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 -1.1001 -0.7388 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2959 0.3289 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9340 0.0084 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1701 -1.4689 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3468 0.8575 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 -1.0598 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 1.1301 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7638 2.1800 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 2.4402 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 2.9679 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7252 -0.8467 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7328 0.0762 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0712 -0.1702 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 1.1503 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0172 0.6966 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 2.0171 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6034 1.7902 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 -1.6183 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5137 0.2815 2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 0.1933 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 -1.6690 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -2.0415 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2615 -2.0718 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8483 -0.5769 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7455 0.7386 -2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7837 2.5981 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 0.6888 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4925 3.0479 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 3.9888 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4097 -1.0141 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 1.3416 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0759 0.5207 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 2.8645 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3400 2.4643 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1R)-2-nitroso-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
4.2 InChl
InChI=1S/C17H17N3O2/c21-17(14-7-2-1-3-8-14)18-12-16-15-9-5-4-6-13(15)10-11-20(16)19-22/h1-9,16H,10-12H2,(H,18,21)/t16-/m0/s1
4.3 InChlKey
DHAFSUUVLRLSFO-INIZCTEOSA-N
4.4 Canonical SMILES
C1CN([C@H](C2=CC=CC=C21)CNC(=O)C3=CC=CC=C3)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
