3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-0.6373 0.9377 -0.5850 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4673 1.5215 0.4797 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 2.3165 -0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8542 -0.0110 -1.6641 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 -1.4394 -0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5230 -1.6077 -0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 0.9318 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4019 0.2913 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 -0.2683 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 -0.2107 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7085 2.1647 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 1.0294 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8755 0.3175 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 2.2140 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8547 -1.4184 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6429 -0.7832 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 -2.6267 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 -2.5823 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 -0.7768 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 -0.7181 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 0.9391 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1684 3.1033 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 1.0791 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5589 3.1699 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9173 -1.4239 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 -1.7521 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7269 -3.5696 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 -3.4950 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5157 0.2376 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5975 -1.1744 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2103 -1.1708 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5406 -1.6381 -0.7200 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 8 1 0 0 0 0
2 13 1 0 0 0 0
5 9 1 0 0 0 0
5 18 2 0 0 0 0
6 19 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3-fluoro-4-quinolin-8-ylsulfonylbut-2-en-1-amine
4.2 InChl
InChI=1S/C13H13FN2O2S/c14-11(6-7-15)9-19(17,18)12-5-1-3-10-4-2-8-16-13(10)12/h1-6,8H,7,9,15H2/b11-6-
4.3 InChlKey
DHXXLGDTPFPYRH-WDZFZDKYSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)S(=O)(=O)CC(=CCN)F)N=CC=C2
4.5 lsomeric SMILES
C1=CC2=C(C(=C1)S(=O)(=O)C/C(=C/CN)/F)N=CC=C2
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
