3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
-1.9450 0.8892 0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 1.0119 0.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3430 -3.6182 -1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 -1.0440 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6464 -1.6742 -2.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7011 1.0269 -1.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 -1.0326 0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 -0.3123 0.7865 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3719 -2.4386 -0.0577 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1764 -3.1332 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 -2.2815 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -0.8520 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9237 -0.4422 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 -2.5043 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 0.6113 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 1.5693 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 1.9659 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2648 0.8940 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9963 3.0220 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5310 1.4909 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 3.2252 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4353 1.3482 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2252 2.2784 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 -2.9605 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -3.2864 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 -4.1327 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 -2.2768 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 -2.7191 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 -0.2314 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 -0.8207 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 0.6823 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1412 1.5467 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6438 -0.0458 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 3.6119 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 3.0783 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 3.4934 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6525 1.7117 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3096 2.2213 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9194 0.5235 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 3.1487 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 4.0688 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6205 3.5010 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6549 1.3236 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2603 1.9217 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7809 0.3173 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 3.0054 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 2.6773 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7987 1.3674 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 -3.6794 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 49 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 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
(3R)-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid
4.2 InChl
InChI=1S/C15H26N2O6/c1-14(2,3)22-12(20)16-9-7-8-10(11(18)19)17(16)13(21)23-15(4,5)6/h10H,7-9H2,1-6H3,(H,18,19)/t10-/m1/s1
4.3 InChlKey
MLXHSDCSBUGOLZ-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(N1C(=O)OC(C)(C)C)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@@H](N1C(=O)OC(C)(C)C)C(=O)O
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
