3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
0.1163 2.6214 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 1.4344 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8043 -2.4190 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 0.2008 0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 0.4141 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5763 0.8396 -0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1303 -3.3194 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 -2.7479 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 -3.4870 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9140 -2.9084 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 -3.9038 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 1.5195 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 -0.0710 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7075 1.7896 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4880 0.1922 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6597 1.5893 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 -1.7472 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 -0.4500 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 -0.3535 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 0.2951 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6033 -2.4923 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 -1.8437 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 1.8085 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 2.3330 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 3.6181 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 3.5017 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3638 2.1537 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5786 1.4323 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 -2.9175 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 -4.2966 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 -3.6732 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1952 -1.9572 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 -2.5381 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8682 -4.2306 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3336 -3.2374 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -1.9351 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 -4.9063 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 -3.9554 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6445 1.5785 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9179 2.3000 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7604 0.5691 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9642 -1.1085 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9923 1.1117 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8008 2.8110 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1407 0.0710 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8013 -0.5517 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4615 2.3421 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6943 1.7297 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 1.3681 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 -3.5791 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7455 -2.4422 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 -0.1172 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 4.5283 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8151 4.3045 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
5 52 1 0 0 0 0
6 28 3 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-cyano-N-[2,5-di(piperidin-1-yl)phenyl]furan-2-carboxamide
4.2 InChl
InChI=1S/C22H26N4O2/c23-16-18-8-10-21(28-18)22(27)24-19-15-17(25-11-3-1-4-12-25)7-9-20(19)26-13-5-2-6-14-26/h7-10,15H,1-6,11-14H2,(H,24,27)
4.3 InChlKey
FQGXFVDABCBEFW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=CC(=C(C=C2)N3CCCCC3)NC(=O)C4=CC=C(O4)C#N
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
