3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-1.6855 5.0941 -0.1542 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 -0.5764 1.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4745 -2.3730 1.1298 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.4892 -2.0508 -0.2097 N 0 3 0 0 0 0 0 0 0 0 0 0
6.8683 -1.2306 -0.5087 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1439 -0.2072 0.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7589 -1.1567 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 -0.3523 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 -1.1545 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 1.2004 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2948 -0.8653 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1116 -2.0856 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 -1.1044 2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2398 -0.0633 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 -1.1035 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 1.6693 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2630 2.0453 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3657 -3.0437 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0810 -0.6716 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 -0.2941 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -0.8108 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 2.9851 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7165 3.3610 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2486 3.8310 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7253 -1.0425 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7581 -0.9760 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 -2.1811 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 -1.4493 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 -0.1395 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1756 -1.8163 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 -3.1236 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -2.1714 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 -0.5704 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6995 0.3302 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 -1.5093 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 1.0603 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1594 1.7250 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9197 -4.0332 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3579 -3.0085 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4006 -2.7576 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6058 0.0038 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -0.3493 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1455 -0.7451 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 -0.0691 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 3.3536 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 4.0213 1.9967 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 4 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
4 19 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 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 20 2 0 0 0 0
14 34 1 0 0 0 0
15 21 2 0 0 0 0
15 35 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
17 23 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
M CHG 2 3 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide
4.2 InChl
InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3
4.3 InChlKey
DIOGFDCEWUUSBQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-]
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
