3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-3.6046 -1.6192 -0.6348 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8382 2.4635 1.8964 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5966 3.8217 0.3738 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 -2.6764 1.4054 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 -2.0468 1.7729 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 -0.7598 3.0316 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 1.9076 -1.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 0.9656 -1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6102 -0.7348 -1.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 -2.9879 -1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3552 -0.7105 -1.2771 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9022 1.4819 0.0312 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8712 0.5029 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 2.6160 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 2.5475 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6103 1.1028 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 -0.8276 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4879 0.3863 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9520 -1.5599 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3112 -0.9570 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8954 -1.7173 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 0.4293 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9965 0.2201 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 0.0987 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0408 -0.3197 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5912 -0.4412 1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 -0.6504 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3179 -0.5354 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5467 1.0997 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 2.8158 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 3.1815 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 -2.6080 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1471 -1.5528 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2254 2.6523 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2646 -0.7661 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 0.4806 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5912 0.2661 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6419 -1.0724 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
3 14 1 0 0 0 0
4 21 1 0 0 0 0
5 21 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
11 28 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 36 1 0 0 0 0
24 26 1 0 0 0 0
24 37 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
27 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
4.2 InChl
InChI=1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2/t15-/m0/s1
4.3 InChlKey
MXUSGDMIHGLCNC-HNNXBMFYSA-N
4.4 Canonical SMILES
C1C2=C(C=CC(=C2C(C1(F)F)O)S(=O)(=O)C(F)F)OC3=CC(=CC(=C3)C#N)F
4.5 lsomeric SMILES
C1C2=C(C=CC(=C2[C@@H](C1(F)F)O)S(=O)(=O)C(F)F)OC3=CC(=CC(=C3)C#N)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
