3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
3.5762 -2.8528 -0.1951 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 0.7351 1.9108 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -4.1710 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 -2.6978 -1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7445 -1.3153 -1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3086 -0.6059 -0.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -0.6883 0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4722 -1.8061 0.8150 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 0.1422 -0.5956 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 -2.2117 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 0.3250 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6555 -1.2008 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8881 0.6887 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0864 -2.6934 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 -1.2244 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 -2.1880 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1916 -0.7190 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9589 -0.1496 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 -0.3701 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 1.8802 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 2.0363 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0851 1.5217 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2537 0.2037 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4069 2.2334 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4779 1.3951 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 3.4132 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 2.4191 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 4.2795 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8266 3.7911 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5987 -0.1701 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4927 -0.0093 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8570 1.2245 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5410 -1.0699 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4164 -3.4563 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1137 -0.8516 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 -2.5703 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1175 0.0435 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6196 -2.0853 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 2.5428 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5802 3.1610 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4549 1.7339 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 3.8016 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 2.0480 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8023 5.3489 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 4.4800 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6006 -1.7608 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8905 0.7650 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6649 -0.1077 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3171 -0.9328 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
5 18 1 0 0 0 0
5 46 1 0 0 0 0
6 23 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 19 1 0 0 0 0
8 38 1 0 0 0 0
9 19 2 0 0 0 0
9 22 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
22 27 2 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 42 1 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
28 29 2 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
4.2 InChl
InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
4.3 InChlKey
OWHBVKBNNRYMIN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=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
