3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-4.0378 0.9890 -0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 -0.9970 -1.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -2.5584 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 -1.1115 0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 0.3950 -1.3028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1103 0.7317 1.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 -0.2362 0.8548 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0653 -0.0260 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 -0.5394 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1090 0.4167 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 -0.2908 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1135 -1.3948 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1360 0.1059 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 -0.3460 -2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9025 -0.5208 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9902 1.5639 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0514 2.1894 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2529 -1.3151 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3004 0.9640 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4217 -1.0848 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4692 1.1944 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0299 0.1700 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7389 1.7008 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2967 0.6742 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4738 -0.9940 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 0.5063 2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 -1.5724 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 0.0882 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7275 0.2412 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0787 -1.3158 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2880 -0.5574 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8810 -0.7433 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0752 -0.0636 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4342 -1.4928 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3802 2.1417 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8369 1.2040 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4106 2.2645 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1777 2.4302 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8238 2.7078 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 2.5417 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7918 -2.2984 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8708 1.7704 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8541 -1.8867 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8886 2.1920 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2550 -1.7473 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0650 2.4604 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0574 1.9367 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6390 1.7015 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 45 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
4.2 InChl
InChI=1S/C17H25NO5/c1-17(2,3)23-16(21)18(4)11-13(15(19)20)10-12-6-8-14(22-5)9-7-12/h6-9,13H,10-11H2,1-5H3,(H,19,20)
4.3 InChlKey
XSLDMTFETIXWAX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C)CC(CC1=CC=C(C=C1)OC)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
