3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
3.4660 0.7597 -1.6541 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 -4.0607 0.5065 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8871 0.6227 -1.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 1.7767 -2.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7703 -2.4692 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7131 -0.7560 -1.8679 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3242 -0.8495 -1.4658 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5320 1.5491 -0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9845 2.7865 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 -0.6485 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4578 -1.7706 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2527 1.0304 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2351 -0.6204 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9523 -1.7377 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3942 0.5441 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 -1.8272 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0328 -2.9491 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 -2.9774 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 0.5842 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 1.6904 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0527 0.7980 2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 1.9046 1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8371 1.8031 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 1.4581 2.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7440 0.4619 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6667 2.8966 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7827 0.2938 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2714 -1.6144 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 -1.8874 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -0.2788 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8307 -3.8939 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1092 0.0618 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 2.0418 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8053 0.4489 3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0630 2.4165 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 1.9727 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7853 1.6237 3.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2691 -0.4741 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2931 3.9086 0.0603 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 12 1 0 0 0 0
2 17 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 9 2 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 27 1 0 0 0 0
15 23 1 0 0 0 0
15 25 2 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 24 2 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 26 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(benzenesulfonyl)-2-fluoro-5-pyridazin-4-ylbenzohydrazide
4.2 InChl
InChI=1S/C17H13FN4O3S/c18-16-7-6-12(13-8-9-19-20-11-13)10-15(16)17(23)21-22-26(24,25)14-4-2-1-3-5-14/h1-11,22H,(H,21,23)
4.3 InChlKey
WYMCVPPNOFFNGE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=C(C=CC(=C2)C3=CN=NC=C3)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
