3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-2.3353 -4.9752 0.0754 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0117 0.6639 -1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6263 1.3561 -2.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4490 2.6483 0.1053 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6431 0.7240 0.8561 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 0.2167 -0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9282 1.2945 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 0.2542 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3146 1.4498 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7077 -1.1834 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1129 0.6859 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 2.4989 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 0.9567 -1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 -0.0582 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3217 -1.6355 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 -2.0114 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4858 0.8214 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 0.0675 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 0.5040 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8717 -2.9165 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 -3.2924 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 3.6762 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1697 1.3740 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 -3.7449 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 0.6253 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 1.0965 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 2.2645 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 1.7393 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8121 0.4780 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 2.2200 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 3.4562 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -0.3918 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3744 -1.0238 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1637 -1.6950 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 1.1630 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7543 -0.1773 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -3.2708 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1416 -3.9387 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 4.6386 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4271 3.4147 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1922 3.8318 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2134 1.5259 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1789 0.8986 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7675 0.6739 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 25 3 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
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 25 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile
4.2 InChl
InChI=1S/C20H19FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12H,3,10-11H2,1-2H3
4.3 InChlKey
ASGSMDPSNUXWMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCC1(C2=C(C=C(C=C2)C#N)C(=O)O1)C3=CC=C(C=C3)F
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
