3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
3.6113 -0.4381 1.7690 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 3.9545 -0.4442 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0143 -0.1609 2.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 -1.5114 2.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6025 2.5789 -0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 -2.5466 -2.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 1.0022 1.9610 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 0.9544 1.5685 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 0.3494 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5469 1.6743 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5866 2.6751 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2092 0.4574 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 1.4583 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 -0.9129 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2356 2.7831 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 1.7835 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4142 -0.7610 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3260 3.8589 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6114 -0.9312 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5449 -2.1114 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 -1.5354 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 -0.2414 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2738 -2.1481 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2071 -3.3282 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 -1.7901 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -0.4962 -2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 -3.3466 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 -1.2705 -2.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6673 -0.3991 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 1.3986 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5299 4.5652 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 4.3658 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2813 3.5741 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 1.9084 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 0.3347 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1932 -0.0243 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4902 -2.1498 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -1.9405 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1657 0.3698 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3347 -2.1630 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 -4.2619 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8844 -0.0901 -2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0872 -4.2941 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 -1.4651 -3.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6122 -2.8235 -1.4393 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 7 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
5 16 2 0 0 0 0
6 25 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 26 1 0 0 0 0
22 39 1 0 0 0 0
23 27 2 0 0 0 0
23 40 1 0 0 0 0
24 27 1 0 0 0 0
24 41 1 0 0 0 0
25 28 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-fluoro-N'-(3-hydroxyphenyl)sulfonyl-3-methyl-5-phenylbenzohydrazide
4.2 InChl
InChI=1S/C20H17FN2O4S/c1-13-10-15(14-6-3-2-4-7-14)11-18(19(13)21)20(25)22-23-28(26,27)17-9-5-8-16(24)12-17/h2-12,23-24H,1H3,(H,22,25)
4.3 InChlKey
KVJFJJXCBRSCDY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1F)C(=O)NNS(=O)(=O)C2=CC=CC(=C2)O)C3=CC=CC=C3
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
