3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-1.5141 1.2675 -2.5883 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 -1.1084 2.3182 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 -0.2858 0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6805 0.6230 -1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4260 -3.2634 -0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 -2.5005 -0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -0.8644 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8687 0.4428 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 -0.8999 -0.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5415 1.9354 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 0.0064 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8842 0.1093 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6467 0.1683 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6380 -0.1066 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0591 1.1880 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 0.1350 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3250 -2.2839 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9325 2.1745 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9805 1.1216 1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 2.1411 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 -0.7801 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4618 2.5277 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9110 2.1946 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 2.2942 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4258 0.3328 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 0.4172 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3640 -1.0852 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0838 -0.9681 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 0.6333 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 0.3780 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 -1.4152 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 2.9760 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3488 1.1103 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0732 2.9091 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 -4.1462 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
6 17 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 31 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 17 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
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(2,6-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
4.2 InChl
InChI=1S/C13H15Cl2NO4/c1-13(2,3)20-12(19)16-10(11(17)18)9-7(14)5-4-6-8(9)15/h4-6,10H,1-3H3,(H,16,19)(H,17,18)/t10-/m1/s1
4.3 InChlKey
QMOFMPXYBDCNQQ-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N[C@H](C1=C(C=CC=C1Cl)Cl)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
