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
1.4229 -0.2176 -2.4683 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 0.9500 2.8215 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 1.9290 -0.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 2.2598 -1.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1011 0.5364 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2788 0.3447 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2071 -0.3396 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 -0.0100 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -0.1991 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 0.1196 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 0.5103 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 -1.6799 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -0.0338 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 0.3211 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5799 -0.7615 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0699 -2.5612 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 -0.5801 -1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 -2.1020 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 1.5139 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 1.5060 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 -2.0665 0.5812 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0777 -0.1771 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 0.4462 2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 -0.4390 -0.2996 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9022 -3.6050 0.7108 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0833 -1.5429 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3734 0.1873 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4162 -0.6851 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 -2.7892 0.2744 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1517 2.8679 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 15 2 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 14 2 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
M ISO 4 21 2 24 2 25 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,4,5-tetradeuterio-6-(2,6-dichloro-3-methylanilino)benzoic acid
4.2 InChl
InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/i2D,3D,4D,5D
4.3 InChlKey
SBDNJUWAMKYJOX-QFFDRWTDSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)NC2=C(C=CC(=C2Cl)C)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
