3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
5.9320 2.2638 0.5187 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5079 -2.0150 -0.2915 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 1.2895 -1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 -0.8643 -0.8173 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1426 0.5335 -0.4481 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 -0.9990 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 0.3373 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1419 -0.3396 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1548 -0.6255 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 -1.3587 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 -0.6281 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4547 1.3474 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2093 -0.2380 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7758 0.9965 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 0.0684 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5505 -0.7370 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3615 -0.9718 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0334 0.8541 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 -0.6109 1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0165 1.2151 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1722 0.4825 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -1.7160 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 -0.3592 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4778 -2.4052 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 2.3900 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 -1.8518 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2320 -0.3842 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8601 -0.3284 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6649 -1.8251 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 -1.8242 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9209 1.4333 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4656 -1.1809 2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6606 2.0667 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9376 0.7637 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 15 2 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
4.2 InChl
InChI=1S/C16H13ClN2OS/c1-10-7-14-13(9-12(10)17)18-16(21-14)19-15(20)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,18,19,20)
4.3 InChlKey
DYHAMRNAHTWYKY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1Cl)N=C(S2)NC(=O)CC3=CC=CC=C3
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
