3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
2.4810 -0.4694 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9221 1.7696 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4918 -3.0022 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 -2.6450 -1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 0.9872 -0.3905 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2022 2.2854 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9857 2.6500 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -0.1485 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 0.2088 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0026 1.5393 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 -0.7113 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 -0.8107 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1188 0.8395 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 1.8243 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9007 -0.5150 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2819 0.8009 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6659 -0.2178 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0529 -2.2167 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 0.0376 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2289 -2.2060 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 2.2078 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9681 3.0650 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 2.8369 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 3.5716 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 -0.5482 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 -0.9145 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6470 2.8467 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6515 -1.2999 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6824 -0.6289 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7891 0.8667 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1915 -0.5351 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0982 -2.4829 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 -2.5812 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7105 -2.7593 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4396 1.1112 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 -0.0868 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2408 -0.3489 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3152 1.0308 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2580 -3.9387 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 39 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 38 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
4.2 InChl
InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-8-7-10-5-4-6-11(13(17)18)12(10)9-16/h4-6H,7-9H2,1-3H3,(H,17,18)
4.3 InChlKey
OIMYAGWSJLASPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=CC=C2)C(=O)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
