3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-3.6933 1.1028 -1.1343 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9704 1.4067 1.4277 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4307 0.0656 0.5161 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 -1.6587 2.3272 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 -3.1539 0.8231 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0426 -0.3471 -1.6140 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8982 -0.8328 2.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5412 2.5388 -1.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4765 0.4423 -2.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 -1.4989 -0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 3.0494 2.4533 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 -0.7425 0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1340 0.4527 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 -0.5187 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1075 0.3837 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7486 -1.1697 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 0.7006 -2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2987 -0.8780 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 0.0521 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 -2.1882 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 -0.7025 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 0.3293 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7936 -0.9312 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6723 1.1323 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 -0.1281 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8507 0.9037 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6101 2.1903 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6821 -1.6760 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 1.4195 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9390 0.2697 -2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 -2.7312 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 -0.9107 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 0.5066 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8464 -1.7330 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7304 1.5212 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
3 13 1 0 0 0 0
4 20 1 0 0 0 0
5 20 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
11 27 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 33 1 0 0 0 0
23 25 1 0 0 0 0
23 34 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
26 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
4.2 InChl
InChI=1S/C16H8F5NO4S/c17-8-3-7(6-22)4-9(5-8)26-10-1-2-11-13(12(10)15(18)19)14(23)16(20,21)27(11,24)25/h1-5,14-15,23H/t14-/m1/s1
4.3 InChlKey
HZDKYXAZAPXCKQ-CQSZACIVSA-N
4.4 Canonical SMILES
C1=CC2=C(C(C(S2(=O)=O)(F)F)O)C(=C1OC3=CC(=CC(=C3)C#N)F)C(F)F
4.5 lsomeric SMILES
C1=CC2=C([C@H](C(S2(=O)=O)(F)F)O)C(=C1OC3=CC(=CC(=C3)C#N)F)C(F)F
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
