3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
6.5559 0.1861 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1366 3.6831 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -3.1710 -0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5734 -2.1822 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7705 0.7744 1.4119 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5967 1.9912 0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 4.3493 -1.5477 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 -3.8825 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 -2.5503 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 -2.9248 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 -1.5486 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1931 -4.0851 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 -3.3259 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 -2.2248 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 -1.6172 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9925 -1.4383 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5365 -0.3299 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0297 -0.2187 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9830 -2.4297 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0537 0.9940 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3198 0.3326 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5841 -0.4505 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3930 -0.5222 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2746 -1.9031 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8502 1.6760 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 1.6360 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0199 1.6947 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6636 3.0292 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2323 1.4916 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8216 3.0487 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6321 3.7036 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2861 2.4478 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7751 3.7665 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3708 -4.6898 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 -4.3431 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 -3.3133 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 -1.9719 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -3.5128 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6908 -2.2131 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -0.6908 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 -1.1830 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8420 -4.8954 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -4.5521 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 -4.0443 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 -2.9366 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 -1.5234 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 -2.6673 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6107 -1.0239 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 -2.1195 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1863 0.4450 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 -3.5078 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2181 -1.2862 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1362 -2.5365 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4808 0.9869 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 2.5636 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3858 1.1843 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2941 3.5398 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 4.7567 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3784 2.6379 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8065 1.0090 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 29 1 0 0 0 0
2 32 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
5 54 1 0 0 0 0
6 32 1 0 0 0 0
6 59 1 0 0 0 0
6 60 1 0 0 0 0
7 33 3 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
19 24 2 0 0 0 0
19 51 1 0 0 0 0
20 25 2 0 0 0 0
20 27 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
24 53 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 55 1 0 0 0 0
27 30 2 0 0 0 0
27 56 1 0 0 0 0
28 31 2 0 0 0 0
28 57 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
4.3 InChlKey
SGEGOXDYSFKCPT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)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
