3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
3.8467 0.9363 1.5715 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5926 -2.3154 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8539 -1.9910 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 0.9925 -1.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 -0.1952 -0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 1.4932 0.3069 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 0.0546 -0.7754 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 1.9878 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5180 0.7503 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0688 0.3072 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 1.7727 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 2.5808 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6178 2.3429 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 3.9336 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 -1.5400 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7963 -3.7099 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 3.6935 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 4.4876 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5486 1.5580 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4748 -3.8612 1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 -4.2849 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4249 -4.3816 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 0.7943 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9962 -0.0790 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 -0.4533 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2515 -0.5130 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 -1.2915 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0076 -1.3419 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5297 -1.7273 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5341 1.7242 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1254 2.7242 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 1.0145 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4932 0.2850 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 0.1263 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3873 -0.2848 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6128 4.5636 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5635 4.1450 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 5.5385 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0009 -3.2149 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5429 -3.6302 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 -4.8964 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7366 -4.0564 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 -3.9234 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 -5.3797 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7781 -3.9365 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9161 -4.2335 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4977 -5.4572 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4601 1.9938 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6311 -0.2161 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -1.5988 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9821 -1.6891 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1318 -2.3725 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
6 48 1 0 0 0 0
7 23 2 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
4.2 InChl
InChI=1S/C22H23N3O3S/c1-22(2,3)28-21(27)25-12-11-14-7-6-8-15(16(14)13-25)19(26)24-20-23-17-9-4-5-10-18(17)29-20/h4-10H,11-13H2,1-3H3,(H,23,24,26)
4.3 InChlKey
BVRGDNBAFNGSDQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=CC=C2)C(=O)NC3=NC4=CC=CC=C4S3
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
