3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 1 0 0 0 0 0999 V2000
2.1086 0.3838 0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2390 -1.1394 -0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5852 -1.5922 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 -0.7046 -1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 0.5855 0.2331 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3303 1.6183 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4050 0.3980 -0.3702 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3857 -0.1352 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 1.7695 1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 2.9290 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 -0.8858 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7011 0.3542 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 0.3922 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 -1.6613 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 0.0188 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9270 -2.3308 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2496 1.4474 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 0.2587 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 2.6163 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 0.8829 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 1.9555 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8393 3.2193 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4488 3.7449 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 2.8331 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0408 1.1205 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 1.4192 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 0.2236 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 -0.1767 -2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1664 0.0831 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 1.4882 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4268 0.0355 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7927 -2.1219 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 -2.0850 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8394 -2.0057 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8381 -2.4115 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 -2.2739 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3029 -3.2092 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 16 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 15 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
4.2 InChl
InChI=1S/C11H21NO4/c1-7(2)8(9(13)15-6)12-10(14)16-11(3,4)5/h7-8H,1-6H3,(H,12,14)/t8-/m1/s1
4.3 InChlKey
XCJLIYKAMLUDGN-MRVPVSSYSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)OC)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)[C@H](C(=O)OC)NC(=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
