3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
5.5785 1.6529 -0.2391 O 0 5 0 0 0 0 0 0 0 0 0 0
5.6043 -0.4098 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1941 -1.1402 0.3031 N 0 0 2 0 0 0 0 0 0 0 0 0
5.0056 0.5594 -0.4641 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.4090 -2.3718 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5131 -0.0187 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 -2.2374 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6315 -0.9444 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9340 0.1338 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 -1.3154 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 -0.7916 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 1.3374 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4875 -0.3172 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.4142 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9527 1.4767 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6713 0.9266 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 -0.6346 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5491 1.8529 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 0.2917 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2429 1.5354 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 -3.2307 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2243 -2.5910 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5411 -0.1341 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 0.9203 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 -2.2815 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 -3.0861 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 -1.2602 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 -2.3156 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4923 -1.6337 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 2.1722 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4341 2.4290 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1502 1.1843 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0462 -1.5990 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6948 2.8199 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 0.0449 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9269 2.2563 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
M CHG 2 1 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
2-benzyl-6-nitro-3,4-dihydro-1H-isoquinoline
4.2 InChl
InChI=1S/C16H16N2O2/c19-18(20)16-7-6-15-12-17(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
4.3 InChlKey
ZKVVNEZVGMWFCN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC2=C1C=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3
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
