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
3.6717 -0.3163 -0.8593 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0845 1.9598 -2.4251 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3803 2.8776 -0.5905 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1898 1.3367 -1.5586 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -0.1778 1.4998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4565 -2.3836 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 -2.8246 -1.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 2.0016 0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4285 0.8228 1.3649 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6690 0.2158 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 0.6227 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 1.4716 2.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 -0.7729 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7409 0.0289 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3238 0.0408 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 1.6794 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 -1.3547 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 -0.9479 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 -0.8477 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 1.1518 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6925 1.0905 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6329 -2.0777 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2121 -3.5967 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 1.6324 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 0.7312 3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 2.2172 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 1.9657 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 -1.1145 2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 0.3422 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0078 -2.1271 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8900 -1.4019 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 1.9624 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 2.8401 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4634 1.8818 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0810 -3.7156 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4539 -4.4531 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 -3.5381 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 22 2 0 0 0 0
8 21 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-amino-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
4.2 InChl
InChI=1S/C15H14F3NO3S/c1-8(9-5-3-4-6-10(9)15(16,17)18)22-11-7-12(19)23-13(11)14(20)21-2/h3-8H,19H2,1-2H3/t8-/m1/s1
4.3 InChlKey
ULUHOOMPDHUVSR-MRVPVSSYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N)C(=O)OC
4.5 lsomeric SMILES
C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N)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
