3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-4.1319 0.3144 -0.9397 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 -1.0457 0.7427 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 -0.7696 1.8186 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1343 1.3378 0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0393 0.4133 -2.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 0.1431 -0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 2.0779 1.8003 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3395 1.6408 -0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2941 1.4045 0.4950 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 1.9376 -0.5877 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1165 -1.0358 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 3.3424 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1076 1.8100 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 1.1532 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1135 -1.4107 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3410 -1.6938 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 0.6369 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 -0.7673 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3311 0.6099 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3102 -2.4765 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -2.7596 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5225 -3.1509 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 -1.7003 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5656 1.0668 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2641 -1.2217 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5203 0.1434 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5745 1.2224 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 2.0893 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2012 4.0890 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 3.5960 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4726 3.4348 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 2.1168 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 0.4551 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 -1.4072 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2974 -2.7802 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 -3.2838 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 -3.9798 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8580 -2.7676 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7761 2.1311 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0166 -1.9270 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4697 0.4972 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 17 2 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 24 2 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
4.2 InChl
InChI=1S/C17H15FN2O4S2/c1-11(20-26(22,23)15-9-5-2-6-12(15)18)17(21)24-10-16-19-13-7-3-4-8-14(13)25-16/h2-9,11,20H,10H2,1H3/t11-/m0/s1
4.3 InChlKey
OGAQORAESAZXAA-NSHDSACASA-N
4.4 Canonical SMILES
CC(C(=O)OCC1=NC2=CC=CC=C2S1)NS(=O)(=O)C3=CC=CC=C3F
4.5 lsomeric SMILES
C[C@@H](C(=O)OCC1=NC2=CC=CC=C2S1)NS(=O)(=O)C3=CC=CC=C3F
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
