3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
2.6114 -0.8101 0.0492 S 0 0 2 0 0 0 0 0 0 0 0 0
-3.1109 4.0337 -0.1435 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3843 -2.7313 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6166 -1.0511 -1.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 2.1310 0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3976 -0.0746 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3855 -1.2652 0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4166 -2.3000 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8340 0.1112 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 -3.1631 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1202 -3.1463 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 -1.5853 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 -0.4003 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 0.9272 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 0.6204 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 2.2520 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 1.9453 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2697 0.8488 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6974 2.7611 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 0.8967 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 -1.8104 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 -3.8229 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 -2.5438 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6473 -3.8054 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0294 -2.5195 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9287 -3.8641 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 -3.7149 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 0.4141 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 -0.0577 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 0.5412 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 -0.0012 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1150 1.1059 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7479 1.5561 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 2.8863 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1978 2.3425 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2336 2.1461 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 12 2 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfinylacetic acid
4.2 InChl
InChI=1S/C13H16FNO4S/c1-9(2)15(11-5-3-10(14)4-6-11)12(16)7-20(19)8-13(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
4.3 InChlKey
JCMMUCVPUOXQDO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)CC(=O)O
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
