3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-4.8737 1.0669 0.0071 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2291 -1.0765 -2.2038 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 1.4813 1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 -1.3982 0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3658 0.5828 0.1324 N 0 0 1 0 0 0 0 0 0 0 0 0
2.4823 2.5968 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4697 2.2187 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 2.8193 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0656 0.4732 -0.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7943 1.5038 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8145 1.9805 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 -0.3236 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 1.2097 -0.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3079 2.1212 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6070 -0.1852 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5931 -0.9276 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4480 -1.1766 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -0.6849 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1494 -1.6217 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 -1.4838 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 -2.9125 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 -2.7747 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 -3.4890 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8807 3.4824 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 2.8351 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 1.1763 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4559 2.1718 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3016 3.8381 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 0.7458 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 2.3541 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 2.6488 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 -1.3692 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9343 -0.1060 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1408 1.5713 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 1.8766 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 3.1657 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1885 -2.2209 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0567 -0.9530 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 -3.4687 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9258 -3.2252 2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 -4.4944 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 18 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
4.2 InChl
InChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,15,17H,5-8,10H2
4.3 InChlKey
MJAMUSZUMAHFLH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC4C(=CC(=O)S4)C3
4.5 lsomeric SMILES
-
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
