3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-4.4759 -0.8785 1.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1214 -0.7961 -0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 0.1856 1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5105 -1.5490 -1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -4.4080 0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5900 0.1779 0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 0.5704 -0.9147 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3713 -3.0489 -0.1381 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 0.9949 -0.3974 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8150 2.4705 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 0.5485 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 -1.0694 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 0.2323 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 0.7320 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 3.2033 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 3.0995 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 -0.5049 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 -0.1760 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 -0.4542 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -1.8168 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9010 0.3089 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 -0.0329 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9054 -0.8535 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4788 -1.5271 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8326 4.5649 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 4.4612 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 5.1938 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 -4.2490 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2366 -5.3794 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 0.7939 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 0.8776 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 1.5919 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 0.0239 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3734 1.0077 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1054 2.7239 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5762 2.5729 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 -0.2440 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9643 -1.2228 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 -2.0439 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4880 0.6297 -2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 0.0213 -2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2353 0.1897 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2209 -1.3827 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 -2.5569 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5715 -1.5543 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 5.1353 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 4.9512 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 6.2538 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1021 -3.0273 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3304 -5.3781 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8923 -6.3336 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8641 -5.2679 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 28 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 20 1 0 0 0 0
8 28 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
12 20 1 0 0 0 0
13 18 2 0 0 0 0
13 21 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 25 1 0 0 0 0
15 35 1 0 0 0 0
16 26 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
4.2 InChl
InChI=1S/C21H23N3O5/c1-14(25)22-13-19(26)24(2)20(15-6-4-3-5-7-15)21(27)23-16-8-9-17-18(12-16)29-11-10-28-17/h3-9,12,20H,10-11,13H2,1-2H3,(H,22,25)(H,23,27)
4.3 InChlKey
ICVGWGSZTAXAPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NCC(=O)N(C)C(C1=CC=CC=C1)C(=O)NC2=CC3=C(C=C2)OCCO3
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
