3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-1.4090 0.8945 2.5228 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 0.8337 -1.6060 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4756 -2.1572 -0.8531 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 -1.5888 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3783 3.3007 -0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7567 0.4529 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 1.4272 -0.5129 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4455 0.3079 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 2.2205 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 -0.0277 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2427 1.7526 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2287 -0.5011 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2776 2.0743 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7296 -0.2219 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4628 1.2337 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 0.6872 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1992 -0.0878 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 -0.0925 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 -0.8066 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5870 -0.7894 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0102 -2.2121 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1610 -1.4988 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4186 -1.4892 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8223 -3.7120 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9816 3.2861 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 2.0877 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 -0.2285 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 -0.5836 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 1.9544 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 2.2917 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -1.5632 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 -0.3836 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 -0.8298 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7967 -0.7874 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4873 -1.8494 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 -1.9635 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8156 -2.0470 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7832 -4.2211 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3289 -4.0871 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1790 -3.9750 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 13 2 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C16H16ClFN2O3S/c1-2-23-16(22)20-7-5-19(6-8-20)15(21)14-13(17)11-4-3-10(18)9-12(11)24-14/h3-4,9H,2,5-8H2,1H3
4.3 InChlKey
YAURUBLPBWWRPH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(S2)C=C(C=C3)F)Cl
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
