3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
6.5676 0.1620 0.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8708 3.7112 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5194 2.2061 0.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1021 -3.1775 -0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 -2.1947 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7583 0.7801 1.4095 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 4.3455 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 -2.5574 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 -3.8918 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5630 -1.5584 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -2.9367 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 -4.0889 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 -3.3268 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 -2.2249 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 -1.6327 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9837 -1.4355 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5258 -0.3263 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 -0.2345 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -2.4479 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0400 0.9965 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 0.3138 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5742 -0.4450 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4031 -0.5436 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8355 1.6798 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 -1.9243 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0041 1.6952 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8914 1.6160 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6461 3.0324 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2471 1.4684 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8030 3.0485 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6126 3.7049 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3030 2.4221 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 3.7643 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 -3.3210 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2818 -1.9771 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 -4.6997 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4653 -4.3518 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -0.6998 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -1.1934 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 -3.5268 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 -2.2246 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8410 -4.8996 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5930 -4.5555 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -2.9377 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 -4.0433 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 -1.5254 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2722 -2.6670 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6003 -1.0215 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8012 -2.1147 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 0.4312 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 -3.5256 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2103 -1.2794 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1414 -2.5598 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4685 0.9939 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3706 1.1837 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 2.5426 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2760 3.5441 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4515 4.7574 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6167 4.3484 -0.0698 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 1 0 0 0 0
2 59 1 0 0 0 0
3 32 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 54 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 25 2 0 0 0 0
19 51 1 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
25 53 1 0 0 0 0
26 30 2 0 0 0 0
26 55 1 0 0 0 0
27 29 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-carboxylic acid
4.2 InChl
InChI=1S/C26H26N4O3/c27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32/h4-7,13-15,17,28H,1-3,8-12H2,(H,31,32)
4.3 InChlKey
RSXUEYFLDNUILS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)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
