3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
5.9192 1.1838 -0.3858 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0863 0.6542 1.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 2.9229 -0.2243 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0912 -5.8235 -0.3759 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 0.5271 0.2472 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3983 1.6115 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 -0.8584 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6934 -1.4350 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 0.7019 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 1.7276 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -0.4802 2.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 2.8396 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0071 -1.5498 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2181 -2.7151 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 1.1222 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7036 0.4449 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 -2.8437 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1301 -3.4234 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 1.2851 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 0.6078 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5973 1.0279 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 3.5889 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0097 3.6316 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 -4.7479 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 2.5894 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4180 1.4334 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3688 0.7816 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8219 1.9471 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 -0.1434 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1692 -0.8908 3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0629 3.7999 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 2.5841 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 -1.1051 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 -3.1476 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 1.3135 -2.0075 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3442 0.1000 2.1126 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4626 -3.3939 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 1.6078 -2.2584 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7499 0.4041 1.8206 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8510 3.6300 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 4.6113 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8326 3.0277 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 3.0995 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 4.6498 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 3.7010 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 24 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 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 17 2 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
M ISO 4 35 2 36 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(dimethylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
4.2 InChl
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/i5D,6D,7D,8D
4.3 InChlKey
WSEQXVZVJXJVFP-KDWZCNHSSA-N
4.4 Canonical SMILES
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C2(C3=C(CO2)C=C(C=C3)C#N)CCCN(C)C)[2H])[2H])F)[2H]
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
