3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
1.9497 1.1451 -2.5094 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1441 -1.6380 2.1175 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 -2.9261 -1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8015 -1.9088 0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 -0.2075 -0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0632 0.5130 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 0.7155 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4759 -0.6831 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 -0.2491 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0362 1.4371 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 1.8421 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 2.5635 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3442 2.7660 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5343 0.3458 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 -0.8861 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8543 -1.8735 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9119 0.3042 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 -0.9276 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 -0.3324 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7065 -0.9819 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 -0.4244 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -1.1188 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0790 1.2922 -0.2637 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6586 2.0263 1.0186 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4343 3.2827 1.0437 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0647 3.6431 1.6820 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6015 0.7629 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9698 -1.4196 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4951 -0.3647 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 -3.6978 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
M ISO 4 23 2 24 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
2-[2,3,4,5-tetradeuterio-6-(2,6-dichloroanilino)phenyl]acetic acid
4.2 InChl
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/i1D,2D,4D,7D
4.3 InChlKey
DCOPUUMXTXDBNB-SCFZSLNVSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])CC(=O)O)NC2=C(C=CC=C2Cl)Cl)[2H])[2H]
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
