3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
2.2166 1.0377 -2.8757 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 2.7973 0.1263 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 -1.7532 -1.4599 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 -2.8518 0.4147 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6358 -2.4426 -0.7280 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3688 -0.9412 1.6011 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1728 3.5683 -1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9860 3.4476 1.4274 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0029 0.0532 2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1752 -1.2612 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4886 0.3674 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5468 -2.9295 -0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6331 -0.6218 0.4199 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3257 2.0824 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1191 1.4965 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 0.9475 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 -0.0298 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2589 1.8627 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3596 1.7311 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 -1.9232 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4474 0.3923 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5289 1.2916 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 1.1602 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 1.0704 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5247 0.9391 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9977 -0.5291 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5739 0.0478 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4731 -0.0836 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9859 -1.5959 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1307 -3.2778 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4741 -4.0523 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2735 2.1290 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0798 1.8853 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5182 1.3457 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0102 0.5934 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4745 0.0394 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8506 0.2231 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 0.9202 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 1.4990 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1223 1.2681 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9741 -0.2937 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7948 -0.5278 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5747 -0.1095 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9741 -3.8353 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8771 -3.9192 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4587 -2.4201 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5085 -3.7074 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2512 -4.7004 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3479 -4.6103 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 20 1 0 0 0 0
4 20 1 0 0 0 0
5 20 1 0 0 0 0
6 13 1 0 0 0 0
6 43 1 0 0 0 0
9 17 2 0 0 0 0
10 29 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 24 2 0 0 0 0
15 25 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
23 38 1 0 0 0 0
24 27 1 0 0 0 0
24 39 1 0 0 0 0
25 28 2 0 0 0 0
25 40 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]phenyl]sulfonyl-N,N-dimethylbenzamide
4.2 InChl
InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1
4.3 InChlKey
DTDZLJHKVNTQGZ-GOSISDBHSA-N
4.4 Canonical SMILES
CC(C(=O)NC1=C(C=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N(C)C)Cl)(C(F)(F)F)O
4.5 lsomeric SMILES
C[C@@](C(=O)NC1=C(C=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N(C)C)Cl)(C(F)(F)F)O
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
