3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-2.9118 0.6042 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 -1.6718 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0119 -0.6531 -0.3835 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5322 0.1991 0.5672 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 -1.9092 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 -1.9834 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 0.5806 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8148 -0.7540 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 0.4665 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 0.6904 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3777 -0.6574 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1924 -0.8111 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0339 1.6034 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 0.0822 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6924 2.1688 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0842 -0.0723 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 0.3274 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4061 1.5331 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3895 0.2566 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0818 -1.9431 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9526 -2.7666 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 -2.8811 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 -2.0662 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6693 1.3861 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4157 0.8372 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6417 -1.7533 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 2.5521 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7912 0.4172 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5315 0.3880 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5578 -1.0104 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4742 2.6193 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1039 2.7269 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7545 2.3176 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 -1.1600 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1466 0.1979 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7059 0.1679 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 2.4295 -0.3918 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 11 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 19 3 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
12 17 2 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
4.2 InChl
InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,10H2,1-3H3
4.3 InChlKey
AEGRRYPLKCPBBE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC(=C2)C#N
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
