3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-4.1627 -2.3755 0.8924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5846 -1.2421 2.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 -2.3148 -1.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -1.4662 -0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 2.3999 0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 1.0938 0.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 -1.0390 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 -1.6118 -0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9672 -0.8758 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2929 0.5670 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9871 -1.7078 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2334 -1.4455 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 -0.7758 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4016 1.5775 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4851 0.8877 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 0.5132 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7236 -1.4370 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 -0.8093 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 1.1409 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 0.4796 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7023 2.9086 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7860 2.2189 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 3.2292 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9658 -2.5268 2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7318 -1.2936 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 3.0048 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5739 0.8998 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0341 -2.6482 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3974 -0.9106 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 -1.4065 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7994 -0.3591 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 1.3421 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 0.1130 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 1.0182 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7455 -2.4442 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 3.6952 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7149 2.4686 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1286 4.2656 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4244 -3.1014 2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 -1.5460 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8710 -3.0743 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 -1.6633 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -0.2401 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6595 -1.8723 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8912 3.1627 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 2.4497 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5659 3.9960 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 1.2848 2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7696 -0.1607 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 1.4515 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 24 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 13 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 21 1 0 0 0 0
14 32 1 0 0 0 0
15 22 2 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 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
26 47 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
methyl (2R)-3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
4.2 InChl
InChI=1S/C20H23NO6/c1-24-16-11-14(12-17(25-2)18(16)26-3)19(22)21-15(20(23)27-4)10-13-8-6-5-7-9-13/h5-9,11-12,15H,10H2,1-4H3,(H,21,22)/t15-/m1/s1
4.3 InChlKey
ISYFSYQOCAJJHT-OAHLLOKOSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)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
