3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
1.5912 1.2073 -2.5573 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9247 -1.6129 2.0692 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4913 -0.2557 0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5229 -2.9670 -1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0370 -1.9517 0.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -0.1869 -0.4188 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0328 0.7154 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 0.4902 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7738 -0.7091 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 -0.2040 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 1.8444 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 1.3940 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6626 2.7482 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9977 2.5230 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 0.4118 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 -0.8373 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 0.3945 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3045 -0.8546 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1429 -0.2387 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1138 -1.9108 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3671 -1.1031 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0129 -0.9898 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 -0.4636 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3515 2.0462 0.9998 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3954 1.2313 -0.1964 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3883 3.6272 1.7050 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7626 3.2264 1.1098 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2562 0.8735 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7387 -1.3454 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9164 0.2161 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7427 -3.7460 -0.4826 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 19 1 0 0 0 0
3 30 1 0 0 0 0
4 20 1 0 0 0 0
4 31 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
M ISO 4 24 2 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
2-[2,3,4,5-tetradeuterio-6-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
4.2 InChl
InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)/i1D,2D,3D,4D
4.3 InChlKey
KGVXVPRLBMWZLG-RHQRLBAQSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])CC(=O)O)NC2=C(C=C(C=C2Cl)O)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
