3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 45 0 1 0 0 0 0 0999 V2000
3.6002 -0.6896 0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5978 1.6959 -0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 -1.1754 1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 0.2342 -1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 -0.8297 -1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 2.0266 1.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 -1.7530 0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8009 -0.8732 -0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4931 0.3982 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 -2.0135 -0.4102 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8261 0.4030 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7540 0.1708 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8071 1.7008 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9131 -0.2147 0.4133 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6816 -1.3062 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 -3.5062 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 -0.6515 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1615 -0.6150 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 1.2860 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4218 -0.7888 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3704 3.1091 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0918 3.3922 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -1.5900 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6990 1.0376 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0317 0.7895 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0616 -0.6082 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4910 0.9663 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 0.1203 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2208 -0.7871 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 2.5065 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 1.5921 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 2.0675 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -0.5947 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 -2.3862 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8310 -1.0069 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0828 -3.9624 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9546 -3.6979 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 -4.0166 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 0.1340 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 -1.0146 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2949 -1.6159 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2121 3.6069 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 3.4790 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 2.8942 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1541 3.0011 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 4.4663 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
18 20 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-oxobutanoate
4.2 InChl
InChI=1S/C14H24N2O6/c1-7-21-12(19)10(9(3)17)16-11(18)8(2)15-13(20)22-14(4,5)6/h8,10H,7H2,1-6H3,(H,15,20)(H,16,18)
4.3 InChlKey
XRQLYHSMCYDJQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C(=O)C)NC(=O)C(C)NC(=O)OC(C)(C)C
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
