3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
2.8588 -0.4340 1.6115 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2729 2.3270 -1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 0.8382 0.6573 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 1.1360 -0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 0.5895 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5036 1.6229 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8063 0.5711 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7164 -0.8083 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 1.6560 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 0.2215 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 -1.1719 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 0.9049 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 -1.6641 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 0.2051 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 -2.4512 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 0.8884 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -2.9432 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4893 0.5385 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 -3.3368 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1234 0.6249 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3726 -0.2103 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 0.6662 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6233 -0.7701 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3191 0.9923 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7151 -0.4310 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5673 0.4386 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 0.9252 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 1.3993 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 2.6310 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3972 -0.0408 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4901 -0.4932 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 1.1656 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 -1.3900 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3665 0.3344 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8034 -0.0681 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4905 -2.7575 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8750 1.1437 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 -3.6311 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5464 0.5244 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 -4.3322 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7463 -1.4498 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2148 1.6705 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6923 -0.8533 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4279 0.6909 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 9 2 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
3 34 1 0 0 0 0
4 20 2 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
4.2 InChl
InChI=1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25)
4.3 InChlKey
GYQWKTIZRYVFEM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CC(=O)NC2=NC3=CC=CC=C3S2)C4=CC=CC=C4
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
