3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 0 0 0 0 0 0999 V2000
-0.3158 -2.7211 0.4110 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6875 1.4815 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9962 -1.1977 -0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 -0.8487 0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2201 0.7170 0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6842 0.0196 0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9251 -0.0282 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4385 0.0760 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6059 1.1958 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4300 -0.0798 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5382 -1.2895 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7916 1.1623 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6949 -0.9129 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 1.2597 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 -0.8157 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 0.2685 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 0.3726 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5981 0.4231 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1864 -0.1301 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5333 0.0132 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1484 -0.0573 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8160 0.5402 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 0.1940 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0091 1.4999 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2794 -0.5889 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 -1.1156 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 1.3255 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 -0.7632 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2919 1.2785 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3508 2.1383 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6983 1.1065 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9872 -0.9293 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5201 -0.1854 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1705 0.8293 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6315 -1.2958 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1753 -2.2167 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3022 -1.3137 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3458 1.9458 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1473 -1.7722 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 2.1092 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 -1.5846 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5514 1.5194 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6638 -1.0739 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5212 0.4685 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1313 0.3347 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2076 -1.1508 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5011 0.2623 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1499 0.3468 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 -1.7007 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5421 1.5662 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4326 2.3847 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8494 -1.3646 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 2.0789 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5048 -1.6235 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 0.8867 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 17 2 0 0 0 0
3 19 2 0 0 0 0
4 17 1 0 0 0 0
4 26 1 0 0 0 0
4 49 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 50 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 28 2 0 0 0 0
25 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
4.2 InChl
InChI=1S/C22H27N3O2S/c1-14(2)19(26)23-17-10-12-18(13-11-17)24-21(28)25-20(27)15-6-8-16(9-7-15)22(3,4)5/h6-14H,1-5H3,(H,23,26)(H2,24,25,27,28)
4.3 InChlKey
BRWAJDBGZFTAQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C(C)(C)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
