3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
3.6659 0.7530 1.5863 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 -3.8965 -0.1720 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9856 1.8737 2.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 0.5238 1.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 -2.4521 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8017 -0.6798 1.9171 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4030 -0.6926 1.5394 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2630 2.1581 0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6236 3.3356 0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5078 -0.2989 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 -1.5667 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 -2.6740 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1515 -0.3524 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1805 -1.4597 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 -2.7275 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 0.9610 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 -1.6186 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 0.9160 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2187 -3.9136 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 1.6279 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3585 0.3281 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5668 2.1593 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 1.0052 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 1.7520 -2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1821 0.4522 -2.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 1.1641 -2.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 3.3222 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 0.5478 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2297 -1.4432 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 -1.5830 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 -4.1724 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -3.7913 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9488 -4.7509 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 -0.0364 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 2.0886 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2090 -0.2372 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5185 2.2283 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1579 0.1270 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3304 2.3041 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8914 -0.0073 -3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9547 1.2597 -3.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 4.2916 -0.2725 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 18 1 0 0 0 0
2 15 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 30 1 0 0 0 0
7 17 1 0 0 0 0
7 34 1 0 0 0 0
8 9 2 0 0 0 0
8 23 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
16 22 1 0 0 0 0
16 23 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 24 1 0 0 0 0
20 35 1 0 0 0 0
21 25 2 0 0 0 0
21 36 1 0 0 0 0
22 27 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(benzenesulfonyl)-2-fluoro-3-methyl-5-pyridazin-4-ylbenzohydrazide
4.2 InChl
InChI=1S/C18H15FN4O3S/c1-12-9-14(13-7-8-20-21-11-13)10-16(17(12)19)18(24)22-23-27(25,26)15-5-3-2-4-6-15/h2-11,23H,1H3,(H,22,24)
4.3 InChlKey
RKYRWQBKSRLNLX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1F)C(=O)NNS(=O)(=O)C2=CC=CC=C2)C3=CN=NC=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
