3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
0.0330 1.0379 0.2296 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 1.5036 0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8722 -3.4188 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0024 -0.7115 0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7076 -0.9218 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6811 1.2324 0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 -3.6933 -0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3433 -0.2878 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2660 0.5806 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 -0.5063 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7264 1.8572 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3296 0.7885 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3102 1.5680 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9591 0.2903 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 -0.5563 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -1.4613 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 0.3878 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2615 -2.8864 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 1.0462 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9584 2.1528 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 -0.2403 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3386 1.9728 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0201 -0.4204 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8694 0.6862 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2795 -1.2663 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7795 0.8438 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1553 -0.0085 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7445 -1.1841 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1360 -1.0026 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9077 2.5777 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4895 2.3473 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7993 0.5536 -2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 1.4135 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5734 2.5100 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2389 0.9944 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 -1.6796 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 2.2241 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5582 3.1609 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0261 -1.1324 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 -4.7036 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 -3.3010 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 2.8343 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4342 -1.4219 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9440 0.5459 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 18 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 37 1 0 0 0 0
7 18 1 0 0 0 0
7 40 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 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 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-anilino-5-(cyclohexanecarbonylamino)-1,3-thiazole-4-carboxamide
4.2 InChl
InChI=1S/C17H20N4O2S/c18-14(22)13-16(21-15(23)11-7-3-1-4-8-11)24-17(20-13)19-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H2,18,22)(H,19,20)(H,21,23)
4.3 InChlKey
RZCNASHHHSKTGP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(=O)NC2=C(N=C(S2)NC3=CC=CC=C3)C(=O)N
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
