3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-0.3343 -0.8053 1.0551 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5527 -0.7402 1.9571 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.9282 0.2554 0.1018 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.1981 0.0100 2.1351 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.2242 1.9787 1.2254 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 -0.2600 -2.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6151 -1.6860 2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 -0.7729 -1.5031 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6730 -1.7391 -0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6191 -0.3992 -0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9705 3.9626 -1.4001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 -1.0720 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -1.0185 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3463 -1.5002 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3844 -1.3118 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6765 -1.2125 -2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 -1.4518 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 -0.6457 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0132 0.0066 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6455 -0.2215 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5798 0.4366 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 -0.3573 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1817 0.5853 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2156 -1.8240 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4114 -0.1423 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4650 0.8004 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7044 -2.0967 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9522 0.6662 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0768 0.6639 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4096 0.6973 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3768 1.7256 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3419 2.8546 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0421 1.7928 -1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0094 2.8210 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5882 -1.3379 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 -1.1763 -3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7506 -1.5983 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 -1.8663 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8709 -0.3829 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0188 -0.8143 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3437 0.9147 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2665 -0.4338 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5870 1.2587 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8839 -3.0293 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0994 -2.2235 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9610 -0.1153 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1086 1.7162 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3082 1.8079 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4638 3.6422 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2100 3.9870 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 4.7320 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 27 1 0 0 0 0
2 29 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
6 20 2 0 0 0 0
7 24 2 0 0 0 0
8 13 1 0 0 0 0
8 18 2 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
9 38 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 39 1 0 0 0 0
11 32 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 27 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
30 46 1 0 0 0 0
31 34 2 0 0 0 0
31 47 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 48 1 0 0 0 0
34 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C23H17F3N4O2S2/c24-23(25,26)14-3-1-13(2-4-14)21(32)30-22-29-18-10-7-16(11-19(18)34-22)28-20(31)12-33-17-8-5-15(27)6-9-17/h1-11H,12,27H2,(H,28,31)(H,29,30,32)
4.3 InChlKey
XPPKZMFJCSEUSX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)CSC4=CC=C(C=C4)N)C(F)(F)F
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
