3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
2.7740 -0.5594 0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9920 0.5197 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 -1.7604 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 2.9276 0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0050 1.6483 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 -0.6363 -0.2921 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 -1.7578 0.4260 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7929 -1.8500 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 0.6137 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9904 0.6021 0.3782 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4129 0.5306 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -2.9400 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 -0.7112 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 1.7488 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7367 -0.0959 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8706 1.9870 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -0.2667 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 -1.7316 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 -1.9191 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 -2.7369 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 1.4829 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 0.6674 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7665 0.6345 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 -2.9664 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4855 -3.8877 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8818 -2.8528 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6870 -1.1874 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 0.1560 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0579 0.2753 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 2.5718 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9538 2.0786 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5955 2.4529 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9750 -1.3518 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -0.0530 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 -0.0019 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8435 3.6950 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 14 1 0 0 0 0
4 36 1 0 0 0 0
5 14 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 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
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,6R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid
4.2 InChl
InChI=1S/C11H19NO5/c1-7-5-12(6-8(16-7)9(13)14)10(15)17-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/t7-,8-/m1/s1
4.3 InChlKey
IJMIYSXHHOKJEZ-HTQZYQBOSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)C(=O)O)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](O1)C(=O)O)C(=O)OC(C)(C)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
