3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-3.5788 1.9001 -0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 -2.3710 -0.3205 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1768 -0.0683 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1576 -3.0360 1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 -0.9476 1.8761 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5951 -0.0998 -0.3681 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 0.6034 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 0.5908 -1.0117 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8421 0.1002 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 1.7767 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8279 -1.1544 -1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0524 0.7701 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1022 -0.1373 -2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9292 2.4468 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7103 -1.4381 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 1.9435 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 2.3408 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8704 0.7610 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -2.2163 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0814 -1.7645 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3405 1.5874 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8438 -1.5913 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 -0.8942 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9708 0.4054 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2422 -0.3462 -2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 0.4752 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -1.0832 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 3.3637 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 2.4674 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 2.8974 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1022 1.5674 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2476 3.0519 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 -1.9000 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 -3.1317 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 -2.4685 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3373 1.9665 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 -3.2954 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 36 1 0 0 0 0
2 15 2 0 0 0 0
3 18 2 0 0 0 0
4 20 1 0 0 0 0
4 37 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 19 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 20 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid
4.2 InChl
InChI=1S/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-/m0/s1
4.3 InChlKey
IMFSUYMDPTXKCC-VIFPVBQESA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N(C(C)C(=O)O)C(=O)C(=O)O)C
4.5 lsomeric SMILES
CCC1=CC=CC(=C1N([C@@H](C)C(=O)O)C(=O)C(=O)O)C
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
