3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
3.2258 0.4476 1.7111 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 2.5039 -0.2274 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9320 -3.0629 0.8798 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5077 1.1393 -0.6314 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0053 -1.4212 0.1873 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 -4.1362 -1.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4362 1.1942 1.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 0.0227 2.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 2.6490 -0.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6101 -0.9112 0.7394 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7888 0.4436 -0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9635 -2.8556 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 -1.9916 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 -3.0355 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6158 -0.6615 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 -1.6920 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 1.3779 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8753 1.1822 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8648 2.3070 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 1.9156 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0945 3.0405 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 2.8447 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 1.7109 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -0.0331 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 0.8043 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3753 -1.3393 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6875 -1.8082 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4914 0.3355 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7455 -0.9706 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 -2.3927 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8365 -1.8191 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6685 -2.5355 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3290 -3.6413 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0619 -3.6069 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1698 -0.0763 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4720 -0.1099 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 -1.8737 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 -1.1501 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 -3.9996 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 0.4824 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5698 3.7627 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1340 3.4226 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 -0.2640 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0635 1.8258 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 -2.0027 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
3 27 1 0 0 0 0
4 28 1 0 0 0 0
5 29 1 0 0 0 0
6 12 1 0 0 0 0
6 39 1 0 0 0 0
9 23 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-fluoro-3-(4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
4.2 InChl
InChI=1S/C18H16F4N2O4S/c19-13-2-1-10(18(26)23-11-8-14(20)17(22)15(21)9-11)7-16(13)29(27,28)24-5-3-12(25)4-6-24/h1-2,7-9,12,25H,3-6H2,(H,23,26)
4.3 InChlKey
KKMFSVNFPUPGCA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1O)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC(=C(C(=C3)F)F)F)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
