3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
2.3489 -3.3869 0.1159 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 -0.9268 0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 -1.2311 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8428 0.1924 -0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 -0.0720 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8877 -1.1643 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 0.4960 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 -1.7261 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4015 0.6385 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 -1.3287 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1181 0.0923 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9407 -1.8749 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 -1.6946 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9516 1.8799 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9009 -0.3400 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 -3.0855 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 0.0850 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2342 2.4280 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1836 0.2078 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3502 1.5918 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 1.4467 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6307 1.1670 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5672 2.5925 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1849 2.4414 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8322 1.5718 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 1.6055 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 -1.9028 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 0.6598 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7954 -2.8455 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1136 2.5692 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8205 -1.4214 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -3.9079 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 -1.9314 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3647 3.5053 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0530 -0.4424 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3489 2.0184 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 1.1002 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0111 3.5816 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5416 3.3158 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1695 2.1417 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3099 0.5871 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1685 2.0776 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 13 2 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 17 1 0 0 0 0
4 21 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 22 2 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(6-methylpyridin-2-yl)-4-(4-phenylphenyl)-1,3-thiazol-2-amine
4.2 InChl
InChI=1S/C21H17N3S/c1-15-6-5-9-20(22-15)24-21-23-19(14-25-21)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-14H,1H3,(H,22,23,24)
4.3 InChlKey
FDBBOBMQYVUQMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)NC2=NC(=CS2)C3=CC=C(C=C3)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
