3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
2.5992 0.9529 1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 2.3277 -0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 2.1211 -1.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6617 -2.5982 -0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2449 -2.4989 1.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0621 -1.6713 -2.2761 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8311 2.8085 0.5476 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2793 -1.5097 1.3859 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1106 0.0384 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8586 -0.6387 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 -0.2279 -2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 0.9922 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 -0.0395 1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7913 -1.6905 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 1.9610 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0258 -0.4149 2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3294 -2.0903 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5462 -1.9827 -3.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 -2.1529 -2.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 -1.4622 2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1058 3.8566 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5357 3.3479 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 1.3571 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4228 0.0660 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7512 1.6609 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5166 -0.6176 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 -0.9214 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7042 0.6736 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5104 -1.6471 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 0.2934 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 0.1706 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1094 -2.1892 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 0.0770 3.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0535 -2.9006 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5924 -1.6778 -3.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 -1.4883 -4.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5166 -3.0635 -3.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 -1.6768 -2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 -3.2360 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 -1.9847 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0628 2.6789 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 4.6551 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1538 4.2535 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3864 -1.7934 3.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 2.9737 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 4.1712 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5347 -0.1761 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 2.6612 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 -1.9224 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5933 0.9576 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2432 -0.7545 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7760 -3.0419 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 15 2 0 0 0 0
4 29 2 0 0 0 0
5 8 1 0 0 0 0
5 52 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
7 41 1 0 0 0 0
8 29 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 28 2 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
4.3 InChlKey
MAUCONCHVWBMHK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CC1=C(OC2=CC=CC=C21)C(=O)NCCOC3=CC=C(C=C3)C(=O)NO
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
