3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-1.3677 -2.8892 -0.6479 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7977 -0.1337 2.0852 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1858 -3.9006 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2968 -2.8645 -2.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4387 -1.2018 1.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 -2.9915 -0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1333 -1.9406 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -1.3122 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 1.0828 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 1.2246 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 -0.1926 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 -1.1727 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 0.0868 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 2.2205 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1358 2.5001 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2787 3.4801 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9136 3.6197 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 -0.0592 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 -1.1172 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 0.3757 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3873 0.4573 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 1.3695 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2474 1.4513 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2897 1.9073 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1653 -0.2993 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6993 -2.0301 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4325 0.1725 2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 2.1353 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6341 2.6328 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -3.3921 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1058 4.3520 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 4.6005 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3622 -1.9080 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5711 0.1466 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2834 1.7247 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1017 1.8751 -2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9583 2.6824 -1.2455 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 6 1 0 0 0 0
1 8 1 0 0 0 0
2 20 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 30 1 0 0 0 0
7 19 1 0 0 0 0
7 33 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-fluoro-N'-naphthalen-2-ylsulfonylbenzohydrazide
4.2 InChl
InChI=1S/C17H13FN2O3S/c18-16-8-4-3-7-15(16)17(21)19-20-24(22,23)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,20H,(H,19,21)
4.3 InChlKey
CMGWGSMHPCWLOH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NNC(=O)C3=CC=CC=C3F
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
