3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
-2.3572 0.3073 0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 -1.1475 -1.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 1.1353 0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 -0.2303 -1.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5511 -1.0218 0.9022 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 0.7713 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0154 1.3635 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1850 1.8391 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4342 -0.4110 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 -1.4394 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4230 -2.0205 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -0.3936 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 -0.6664 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 0.1454 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 1.7686 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 0.6242 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8089 1.9634 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 2.0164 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 2.6660 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 1.4287 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 2.2458 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5510 -1.0115 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4283 -0.0556 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1166 -1.0892 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2901 -2.2610 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 -0.9899 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0585 -2.7891 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 -2.4914 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 0.4546 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7573 -0.8375 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 -0.5435 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 2.2509 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6800 2.5338 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1153 1.0376 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 14 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 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
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 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
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
4.2 InChl
InChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4/h5-7H2,1-4H3,(H,11,13)
4.3 InChlKey
WOSTYWSKGONZPI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCCC(=O)OC
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
