3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.2120 2.6712 0.6276 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 -1.5311 -0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 0.2199 0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 0.7657 0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 0.2677 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 -0.3164 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4522 0.2249 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3131 -0.9866 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 -0.9436 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6890 -0.4023 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 0.9153 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8408 -0.2926 2.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 0.8372 -2.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6356 -1.6565 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 2.2512 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6211 1.0466 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -0.4688 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0844 -0.4506 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 -1.6110 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7317 0.7262 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1617 -1.5936 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1263 0.7435 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8414 -0.4164 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1916 -1.4021 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1709 -0.4404 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7602 0.7350 2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8475 -0.7533 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 -0.8524 3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 1.9226 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 0.6554 -3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 0.4097 -2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4939 -2.7137 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2225 -1.1869 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2291 -1.5857 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2242 2.9853 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5396 1.5688 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 -2.5342 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2142 1.6393 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7187 -2.4964 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6561 1.6577 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9273 -0.4034 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 17 2 0 0 0 0
3 11 1 0 0 0 0
3 16 2 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 2 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
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
4.2 InChl
InChI=1S/C19H18N2OS/c1-12-9-13(2)17(14(3)10-12)16-11-23-19(20-16)21-18(22)15-7-5-4-6-8-15/h4-11H,1-3H3,(H,20,21,22)
4.3 InChlKey
WCZLNJTXHZPHLM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C)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
