3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.1173 -1.7854 1.8448 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 -4.2967 -0.4774 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 0.2488 0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 1.2686 -1.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5263 1.9664 0.6610 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 2.8614 -0.3061 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 2.1049 0.6633 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 0.5931 -0.0260 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6623 0.9354 -0.5423 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8330 1.0036 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9696 0.1906 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 1.5685 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 -0.6553 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7861 0.1858 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 -1.7671 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4479 -0.6698 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0856 -0.5875 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9844 -2.8932 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 -1.7960 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 1.5218 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 -2.9077 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 2.9098 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 1.9437 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 1.7946 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8058 0.0495 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 -0.8487 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 0.6500 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 2.5095 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 1.1530 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0148 1.2159 0.8836 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2048 -0.2636 1.3993 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6539 0.1759 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 -1.6322 0.1664 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6517 -0.5722 1.3653 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7114 -0.1471 -0.3540 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8052 -3.7611 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0753 -1.7936 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 0.7961 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 3.5516 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 22 2 0 0 0 0
7 20 2 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 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
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
22 39 1 0 0 0 0
M ISO 5 30 2 31 2 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
1-[[2-(2,4-dichlorophenyl)-4-(2,2,3,3,3-pentadeuteriopropyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
4.2 InChl
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3/i1D3,2D2
4.3 InChlKey
STJLVHWMYQXCPB-ZBJDZAJPSA-N
4.4 Canonical SMILES
CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
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
