3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
3.1003 1.1478 0.7933 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1118 -2.1400 2.4857 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -2.9653 0.6720 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3552 -1.2159 1.5978 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0785 0.3578 -1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4637 2.5302 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 3.3234 1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8174 -1.9722 -0.7024 O 0 5 0 0 0 0 0 0 0 0 0 0
5.4643 -0.5159 0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5985 -0.9382 -0.0101 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7226 -0.8159 -1.3462 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0514 -0.4448 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 -0.9081 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8389 -1.5333 -2.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9010 0.3776 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 0.3958 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6932 -0.5490 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 -1.7896 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1468 0.7367 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5509 1.3687 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5429 0.2735 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 -0.5437 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 -0.2527 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 2.4752 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3521 3.5981 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 -1.5208 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 -0.8760 -3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 -2.4180 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1504 -1.8508 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 0.7602 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 -0.8972 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 1.3800 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5124 0.5542 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2990 -1.3871 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 3.4986 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8675 4.5642 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2344 3.5302 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 24 2 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 24 1 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
22 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
M CHG 2 8 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-nitro-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
4.2 InChl
InChI=1S/C15H12F3NO5S/c1-8(9-5-3-4-6-10(9)15(16,17)18)24-11-7-12(19(21)22)25-13(11)14(20)23-2/h3-8H,1-2H3/t8-/m1/s1
4.3 InChlKey
KLEJCIQBFZNRSX-MRVPVSSYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)[N+](=O)[O-])C(=O)OC
4.5 lsomeric SMILES
C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)[N+](=O)[O-])C(=O)OC
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
