3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
4.1332 -0.0069 2.1738 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9186 -3.5240 -2.1804 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8667 2.0046 -1.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 0.1513 3.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -0.5279 2.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 0.6035 1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8670 1.4788 1.3451 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 0.9500 -0.6136 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0188 1.4818 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 1.2187 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 1.2168 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5397 1.7447 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6703 -1.0657 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 1.4776 -2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 1.7427 -2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 0.4038 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3994 -0.0956 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 0.6656 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8134 -0.3561 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 0.6650 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1545 -0.1072 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9168 0.4155 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5180 -0.3569 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0202 -1.1461 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 -1.7913 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4442 -1.9813 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1540 -2.6266 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3356 -1.6049 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6548 0.6425 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5111 -2.7216 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6992 -1.8550 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0185 0.3924 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5408 -0.8564 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2756 3.3680 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6858 2.0963 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3062 1.0476 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 1.4779 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 1.9454 -3.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 1.0158 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1989 1.0683 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5039 -0.3628 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5901 0.6258 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8768 -0.7634 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7610 -0.5716 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6696 -1.7342 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5006 -2.0540 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 -3.2030 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6939 -2.3945 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2643 1.6218 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1060 -2.8273 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6738 1.1699 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6025 -1.0511 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3681 3.4002 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8829 3.9328 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9408 3.8255 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 30 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
6 18 2 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
13 24 2 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
19 28 2 0 0 0 0
19 29 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 31 1 0 0 0 0
28 48 1 0 0 0 0
29 32 2 0 0 0 0
29 49 1 0 0 0 0
31 33 2 0 0 0 0
31 50 1 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-4-phenylbenzamide
4.2 InChl
InChI=1S/C26H21FN2O4S/c1-33-25-16-13-22(17-24(25)29-34(31,32)23-14-11-21(27)12-15-23)28-26(30)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-17,29H,1H3,(H,28,30)
4.3 InChlKey
DVLMVJILWFSRPS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)NS(=O)(=O)C4=CC=C(C=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
