3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
3.0990 2.6279 -0.8188 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 -2.9733 0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 1.1103 0.6531 N 0 0 1 0 0 0 0 0 0 0 0 0
2.9627 0.4447 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3190 1.3287 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7195 0.2647 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 0.0038 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5274 -1.0118 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6405 -1.1195 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1950 2.3844 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7191 2.2014 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 -2.0754 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3925 -2.3014 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9665 -3.2445 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0570 -3.3582 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0789 2.9208 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 1.3158 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 2.7516 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 1.1467 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0094 1.8647 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 1.6879 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3055 -0.0018 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6138 -1.2803 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2794 0.8511 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9364 -1.7195 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6018 0.4120 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9303 -0.8733 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6287 -3.3573 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8172 1.7646 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4548 2.0306 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -0.0316 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0161 0.8091 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0726 0.1493 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6661 -0.2878 2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 3.0003 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 2.9514 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 -1.9978 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2430 -2.4041 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7086 -4.0663 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6465 -4.2703 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 3.6146 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4959 0.7637 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 3.3168 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8815 0.4767 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3179 -0.2660 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 -1.9431 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 1.8569 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3761 1.0707 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9764 -1.1497 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2635 -2.7354 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9751 -3.3727 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7024 -4.3828 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 25 1 0 0 0 0
2 28 1 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 21 1 0 0 0 0
4 22 1 0 0 0 0
4 45 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methoxyphenyl)benzamide
4.2 InChl
InChI=1S/C24H24N2O2/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27)
4.3 InChlKey
WFZDQZHEMCUHBQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)CN3CCC4=CC=CC=C4C3
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
