3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.0939 2.6879 0.6292 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 -1.5460 -0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 0.2165 0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 0.7689 0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9640 0.2623 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6186 0.1570 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6868 0.9152 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4380 -1.0174 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8556 -0.4828 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 -0.2722 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7833 -0.9120 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 0.7162 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 2.2630 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7612 -1.7006 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 1.0507 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 -0.4559 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -0.4746 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6467 -1.6037 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5965 0.7086 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0409 -1.5863 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9907 0.7262 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7128 -0.4213 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3721 -0.5661 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0499 -0.1999 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2275 -1.3227 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 0.4908 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 0.2856 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9421 1.8059 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3410 3.0028 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8807 -2.2129 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5686 -0.9702 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8651 -2.4599 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4191 1.5805 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1396 -2.5172 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0727 1.6105 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6034 -2.4793 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5144 1.6305 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7983 -0.4080 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 17 2 0 0 0 0
3 7 1 0 0 0 0
3 15 2 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 13 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 23 1 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
4.2 InChl
InChI=1S/C18H16N2OS/c1-12-8-9-15(13(2)10-12)16-11-22-18(19-16)20-17(21)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,21)
4.3 InChlKey
JPMOKRWIYQGMJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CC=C3)C
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
