3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-3.3858 -2.1662 0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7147 -1.2898 0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 -0.9263 -0.6203 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5322 0.5783 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 -0.5555 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 0.4190 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4765 1.5308 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 -1.5448 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 1.8159 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4478 -0.8192 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 2.7689 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 1.3713 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4955 2.9091 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 -0.9595 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 0.1338 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0912 -0.8508 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7834 -0.1759 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7295 -2.2391 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 -1.0806 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1736 -0.1624 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 -2.3582 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0168 -1.9946 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1946 1.9457 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 -1.7002 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 3.6370 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 2.2130 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 3.8721 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4577 0.0952 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 -0.5271 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2727 0.7571 -1.8525 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8165 0.0550 -1.3230 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7805 -0.8421 -2.4642 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0684 -3.2700 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7888 -2.0334 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3979 -1.5970 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 15 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
M ISO 3 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trideuterio-N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
4.2 InChl
InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)/i1D3
4.3 InChlKey
YJYPHIXNFHFHND-FIBGUPNXSA-N
4.4 Canonical SMILES
CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC
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
