3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-3.3566 -1.5406 -1.0323 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 0.0899 -2.2500 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7560 -1.2903 -0.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9765 -2.0198 -2.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6981 -3.7168 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 1.6716 -1.0475 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 -1.9316 0.8256 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -0.0671 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 0.7970 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 1.8801 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6107 0.4976 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 2.5548 -1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 -2.6779 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4700 0.7616 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 2.9336 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 2.2025 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 1.8086 2.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 2.8769 2.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 -2.8581 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 1.2921 -1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 2.7933 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2217 0.9661 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 2.4673 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8777 -1.7755 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 1.5539 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 -0.7892 1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7304 -2.6122 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 -1.4695 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 -0.6350 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1091 -2.4581 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0895 -1.3051 1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 0.1628 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 3.5909 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 2.4812 -2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1767 -3.6438 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 -2.3331 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 -0.0621 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 3.7822 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9688 1.7869 3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4398 3.6817 2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 0.8279 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 3.5193 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0811 -1.2883 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 2.9292 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7754 1.3110 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 -0.1331 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 -3.3978 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 0.1358 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 -3.1125 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5777 -1.2715 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 -0.3769 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5020 -2.1409 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
5 19 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 30 2 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonyl-N-(4-methylphenyl)acetamide
4.2 InChl
InChI=1S/C24H21FN2O3S/c1-17-9-11-20(12-10-17)26-24(28)16-31(29,30)23-15-27(22-8-3-2-7-21(22)23)14-18-5-4-6-19(25)13-18/h2-13,15H,14,16H2,1H3,(H,26,28)
4.3 InChlKey
NURBQZZZBRBHSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=CC(=CC=C4)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
