3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
-4.2370 2.8848 0.0057 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 -2.4388 0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 -1.1794 1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 0.4986 -0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6225 0.9336 0.4578 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6294 0.2604 -0.6533 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 0.4248 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 0.9712 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -0.2681 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0439 0.0094 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0630 -0.1526 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7236 0.7953 -2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.1669 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 -0.0634 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 -1.2025 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1808 1.1922 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -1.0841 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 0.1724 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 1.3107 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 -2.8974 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 -0.6041 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 1.0394 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 2.0170 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1731 0.4057 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0787 0.1335 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 -1.3246 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1155 0.1527 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8774 -1.0600 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 1.7192 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6978 -0.7461 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4046 0.8882 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2324 -0.5349 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7585 0.5167 -2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7387 1.8760 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4792 0.5821 -3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6371 2.0900 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2318 -1.9757 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0834 1.1637 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1496 -0.5755 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8958 -3.0158 -1.8786 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6822 -3.8715 -0.9021 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3595 -2.2061 -1.4313 H 1 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
M ISO 3 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(trideuteriomethoxy)benzamide
4.2 InChl
InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/i3D3
4.3 InChlKey
TTWJBBZEZQICBI-HPRDVNIFSA-N
4.4 Canonical SMILES
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC(=C(C=C1C(=O)NCCN(CC)CC)Cl)N
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
