3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-4.1447 3.1974 -0.4374 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0905 0.3709 1.1090 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6341 -2.1185 0.5472 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6864 -0.5077 2.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0613 1.4240 1.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3540 -0.7520 1.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 1.8185 -0.7735 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5005 -2.1677 -0.9224 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 0.3609 0.2741 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 -0.1744 0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6885 -0.6235 -0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6328 -1.6443 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9985 -1.3129 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1904 -2.5815 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5179 -3.1945 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6220 1.1097 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4051 0.4472 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 2.3340 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 1.0089 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4938 2.8955 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2771 2.2331 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2745 0.7778 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 -0.1416 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4596 -1.1778 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1754 0.9446 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8306 -1.1275 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 -2.3519 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5462 0.9947 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3738 -0.0413 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8834 0.0636 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3067 -2.2451 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 -1.1577 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7635 -0.5624 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8751 -1.9091 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4662 -3.3766 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 -2.0254 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9246 -3.8066 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3614 -3.8681 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6836 -1.5893 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 3.8485 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 2.7376 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 -0.5095 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5942 -1.2650 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8924 -0.9863 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 1.7872 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 -2.0292 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 -3.0763 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1706 -2.8822 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9709 1.8398 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4410 -0.0025 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 26 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 22 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 39 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
9 42 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 45 1 0 0 0 0
26 29 2 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(3-fluoro-2-methylphenyl)urea
4.2 InChl
InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1
4.3 InChlKey
NGYNBSHYFOFVLS-LBPRGKRZSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1F)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)C3CCCNC3)O
4.5 lsomeric SMILES
CC1=C(C=CC=C1F)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)[C@H]3CCCNC3)O
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
