3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
1.7998 -2.6086 0.0539 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7890 -1.5536 0.4226 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3864 1.6049 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 1.3972 0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2165 -0.4181 -0.3438 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -0.4545 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 0.4610 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 -1.3225 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 1.2614 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1583 -0.5084 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 0.3582 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 -1.3518 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 0.3816 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1241 0.0026 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 -0.9092 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 1.3707 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 -0.4529 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7027 1.8269 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7403 0.9151 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 1.1525 -1.7369 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6661 -0.1522 -1.1911 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8886 -1.9278 0.8264 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -2.0467 0.3902 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1145 1.8067 0.1448 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4320 2.0217 0.5766 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3182 0.1254 2.1240 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3638 -1.1881 2.6504 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6008 0.9686 2.4385 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2582 -0.2849 1.3902 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3005 -1.8723 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6172 -2.1301 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 -0.7660 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3261 -1.4273 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 2.1460 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 2.8957 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 2.3682 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
3 13 2 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
M ISO 8 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2
M ISO 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide
4.2 InChl
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)/i2D2,3D2,4D2,7D2,8D2
4.3 InChlKey
VDLGAVXLJYLFDH-CYHVTVHMSA-N
4.4 Canonical SMILES
CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl
4.5 lsomeric SMILES
[2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])(C)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl)([2H])[2H])([2H])[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
