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
5.9179 1.1889 -0.3857 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 0.6541 1.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 2.9205 -0.2243 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 -5.8261 -0.3757 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 0.5275 0.2471 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3998 1.6117 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0949 -0.8585 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 -1.4358 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 1.7266 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 0.7033 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6758 -0.4811 2.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5893 2.8382 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 -1.5498 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2156 -2.7164 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3605 1.1239 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 0.4466 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5262 -2.8442 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 -3.4245 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 1.2882 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 0.6107 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5962 1.0315 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0128 3.6287 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8179 3.5862 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 -4.7500 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 1.4338 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0759 2.5897 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 1.9458 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3697 0.7802 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -0.8912 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 -0.1453 2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 3.7988 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 2.5830 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 -1.1045 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6827 -3.1495 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 1.3147 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3440 0.1013 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4599 -3.3943 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 1.6115 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 0.4074 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 4.6472 0.9836 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0483 3.6972 1.4094 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4660 3.0966 1.8399 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8536 3.6265 -0.8518 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4851 4.6089 -1.4190 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8346 3.0253 -2.1486 H 1 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 10 1 0 0 0 0
6 9 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 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 2 0 0 0 0
10 16 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 6 40 2 41 2 42 2 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[bis(trideuteriomethyl)amino]propyl]-1-(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/i1D3,2D3
4.3 InChlKey
WSEQXVZVJXJVFP-WFGJKAKNSA-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]C([2H])([2H])N(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)C([2H])([2H])[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
