3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 1 0 0 0 0 0999 V2000
1.9491 -0.5783 0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 0.6694 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5416 -1.6492 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 2.8361 0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 3.3319 -0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -1.5881 -1.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 0.2871 0.3634 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 -0.7792 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1952 1.0188 -0.2414 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2392 -1.5056 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 0.5844 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 -1.6291 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5445 0.4165 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1469 0.1740 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 2.4974 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6711 -1.0450 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 -3.0411 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 0.9585 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 -2.3408 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2256 -1.9129 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 -0.8767 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6727 1.1453 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 0.4669 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7514 1.2208 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0088 -1.1312 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 -2.5888 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 -1.8278 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 0.5101 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 0.9588 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 -0.1272 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 3.7995 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2154 -3.1885 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4835 -3.3989 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -3.6045 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)
4.3 InChlKey
WFPSMPYVXFVVFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC(=O)OC)C(=O)O
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
