3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 42 0 1 0 0 0 0 0999 V2000
1.3056 0.5601 -0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9739 0.1267 0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2460 -0.4367 0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8939 -1.8181 -0.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4670 -2.7058 -0.9678 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8282 1.8444 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -1.7881 -0.4975 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6688 -2.4027 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0599 0.5962 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 -1.4752 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1274 -0.5014 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1147 2.0800 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 2.8868 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 1.8617 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 -1.1047 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2202 -0.3900 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 1.9710 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 0.6958 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 -1.5889 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 -3.3328 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -2.6781 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 -1.9805 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 -0.5704 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9900 1.7889 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 3.1416 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 1.5436 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 2.6954 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 2.8389 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 3.9030 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9728 1.2837 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 2.8877 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2412 1.4781 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3784 -0.6788 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1489 0.0637 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0976 -1.3118 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 2.6709 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7547 1.9110 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 2.3958 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5037 -0.2632 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 1.2952 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 1.1749 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 -2.3280 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 -3.5912 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 11 2 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 42 1 0 0 0 0
5 43 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ditert-butyl (2S)-2-aminopentanedioate
4.2 InChl
InChI=1S/C13H25NO4/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6/h9H,7-8,14H2,1-6H3/t9-/m0/s1
4.3 InChlKey
NTUGPDFKMVHCCJ-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCC(C(=O)OC(C)(C)C)N
4.5 lsomeric SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)OC(C)(C)C)N
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
