3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-5.7447 1.8557 -0.4665 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 0.9131 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3992 1.7171 0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 -1.6415 -1.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 0.0416 0.5765 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1233 0.8159 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 1.7705 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5149 0.4964 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1416 -1.4070 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5108 0.2548 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 1.1582 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0584 -2.3992 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1164 0.5441 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1355 2.9399 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8188 0.6752 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1351 1.5783 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 1.3368 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1677 -3.7171 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7522 -2.9345 -1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 -3.9983 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 0.1505 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 -0.2131 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 1.0889 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 2.7777 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0425 1.5737 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -0.2573 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 1.3486 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3792 -2.1724 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2073 0.5456 -1.2584 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1276 0.5101 0.2562 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6333 -0.3888 0.1398 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1384 2.9118 0.4550 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2380 3.0910 -1.0666 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6337 3.8158 0.4404 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5845 0.4807 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3644 2.0906 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 -4.5234 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0734 -3.1003 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 -5.0180 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
11 16 2 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
M ISO 6 29 2 30 2 31 2 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-bis(trideuteriomethyl)ethanamine
4.2 InChl
InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/i1D3,2D3
4.3 InChlKey
OJFSXZCBGQGRNV-WFGJKAKNSA-N
4.4 Canonical SMILES
CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2)C([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
