3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
3.3858 -0.0291 1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 -0.9818 1.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4711 -0.2942 -0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 0.9715 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7370 -0.2867 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5364 -1.3169 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5078 0.6091 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0312 -1.5717 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 0.0204 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 1.2829 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 -0.8973 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2785 1.6020 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 0.6715 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 -0.5782 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8344 2.9478 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 0.1586 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 0.8473 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2364 -0.9699 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6452 0.0978 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 -2.2756 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5152 -0.8237 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3106 1.3097 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6902 -2.3388 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1916 0.3894 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5893 1.4561 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6732 0.2690 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7357 -0.7806 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1190 -2.2287 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8236 -0.8900 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6884 1.4087 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2619 1.0489 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7863 -2.3562 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 -1.8725 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3291 2.0300 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4578 -1.8852 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 -1.3541 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 3.5033 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 2.8498 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6761 3.5549 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 1.8939 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 1.7536 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 1.1162 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 -2.4687 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 -3.0954 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9958 -1.6458 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8562 2.1454 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1914 -3.3101 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 -1.5603 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3132 -2.2060 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1872 0.5035 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1168 2.4000 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-ethylphenoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
4.2 InChl
InChI=1S/C21H26N2O2/c1-3-17-8-4-5-9-20(17)25-15-21(24)22-19-11-10-18(14-16(19)2)23-12-6-7-13-23/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,22,24)
4.3 InChlKey
BWVQJXWDZCDJJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=CC=C1OCC(=O)NC2=C(C=C(C=C2)N3CCCC3)C
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
