3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-3.3896 -0.8440 1.6575 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 0.9135 -0.3655 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 4.0114 -0.9196 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6588 -1.9631 2.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7978 -0.6657 1.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5822 2.4778 0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5547 0.6009 2.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1747 0.6723 1.5752 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 -0.6711 0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 -0.9301 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6164 1.6633 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7119 0.5043 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 0.4888 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7861 1.6480 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2105 2.8532 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4909 -0.7139 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 1.6942 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9295 -0.0273 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 -1.9045 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 2.8686 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8079 -0.0988 -2.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3044 -1.9760 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -1.0733 -2.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 -1.8217 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 -2.9587 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3114 -1.7947 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 -2.9532 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 -0.4534 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 1.4887 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6443 3.7798 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3520 1.7256 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 0.0197 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8738 -2.6174 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3456 0.6045 -2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6705 -2.7336 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 -1.1286 -3.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2678 -1.8211 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 -3.8472 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1668 -1.7390 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6725 -3.8280 0.2823 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 10 1 0 0 0 0
2 18 1 0 0 0 0
3 20 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 16 1 0 0 0 0
9 26 2 0 0 0 0
10 18 1 0 0 0 0
10 19 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 28 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
16 24 2 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
25 27 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-pyridin-2-ylbenzohydrazide
4.2 InChl
InChI=1S/C18H13F2N3O3S/c19-14-10-12(16-6-3-4-8-21-16)9-13(11-14)18(24)22-23-27(25,26)17-7-2-1-5-15(17)20/h1-11,23H,(H,22,24)
4.3 InChlKey
QLXULUNLCRKWRD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)F)S(=O)(=O)NNC(=O)C2=CC(=CC(=C2)C3=CC=CC=N3)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
