3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 0 0 0 0 0 0999 V2000
4.1149 2.8850 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3932 -2.4077 1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 0.0195 -0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 1.8050 -1.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 -2.5261 0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 -0.3256 0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 -0.8733 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3040 0.0683 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1153 1.2012 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8322 0.5612 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5066 -1.1722 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6803 2.5313 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 1.9278 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1776 -0.7967 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9013 -1.3566 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 -1.5244 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2632 -1.1167 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2976 -2.0183 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5534 0.1666 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 0.5483 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6224 -1.6366 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9125 -0.3533 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8950 0.6136 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3194 0.9365 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1118 1.5923 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5202 1.9522 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0329 2.6639 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 -3.3655 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0403 1.3853 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4701 0.9758 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 -0.1492 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 0.7178 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 -2.0213 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -1.5170 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7728 2.5026 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4260 3.3260 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 2.2867 2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4952 1.8811 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7326 -1.7340 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1340 -0.0492 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2526 -1.0103 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 -1.0254 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4149 -2.3166 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9736 -1.5960 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 -0.2641 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 -3.0227 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 0.8551 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3763 1.5305 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9059 -0.0812 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8180 0.0166 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2924 1.5944 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5995 2.5015 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1667 0.9144 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0718 1.0606 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0701 2.4191 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4991 2.6570 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 3.6159 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 2.2741 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4932 2.8836 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8359 -4.0130 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -3.9934 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 -2.7653 -1.6141 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 16 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide
4.2 InChl
InChI=1S/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)
4.3 InChlKey
JQUVQWMHZSYCRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=C(C=C(C=C1OC)C(=O)NCC2(CCOCC2)N(C)C)OC
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
