3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-1.3312 -1.8589 -2.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 -3.5217 -0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9568 3.4138 0.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 1.1732 1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3407 3.4814 -1.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 2.6435 0.2996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0846 2.0531 -0.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2424 0.7240 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2997 2.6822 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3476 -0.1428 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 1.1099 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3927 2.0672 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 2.2401 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 3.0448 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 -0.1473 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 -0.0205 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0694 -1.0666 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 -0.3372 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 -1.5024 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 -1.1177 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 -2.4519 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 -1.7457 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 -0.8219 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0895 -1.8681 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 -2.2888 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8670 -3.1390 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4784 -2.6029 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1965 1.8552 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 0.1523 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4257 0.9080 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 2.5987 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2660 3.7528 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5016 0.8860 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 1.4382 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 1.9430 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4813 3.1218 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 3.3722 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 0.6940 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 -1.1702 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 0.3985 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -0.9635 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 -0.7161 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 -2.5830 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0957 -3.0390 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 -3.0982 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 -3.9023 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6494 4.0554 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9539 -2.1069 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0906 -3.5727 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2416 -2.8049 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 47 1 0 0 0 0
4 12 2 0 0 0 0
5 14 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 23 1 0 0 0 0
16 38 1 0 0 0 0
17 24 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
20 25 2 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C21H23NO5/c1-14-2-4-15(5-3-14)10-17(21(24)25)12-20(23)22-9-8-16-6-7-18-19(11-16)27-13-26-18/h2-7,11,17H,8-10,12-13H2,1H3,(H,22,23)(H,24,25)
4.3 InChlKey
WFDVRQOVLBEPIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)CC(CC(=O)NCCC2=CC3=C(C=C2)OCO3)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
