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
-3.3856 -2.1664 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7147 -1.2897 0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 -0.9264 -0.6202 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5322 0.5786 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 0.4191 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 -0.5551 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 1.5308 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 -1.5446 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 1.8161 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4478 -0.8191 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 2.7689 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7996 1.3712 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4953 2.9093 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 -0.9595 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4370 0.1336 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0912 -0.8509 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -0.1762 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7288 -2.2397 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 -0.1619 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 -1.0801 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 -2.3579 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0168 -1.9945 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 1.9461 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 -1.7000 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3271 3.6369 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3451 2.2128 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 3.8722 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 0.0950 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -0.5274 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 0.7563 -1.8534 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8162 0.0553 -1.3229 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7812 -0.8431 -2.4639 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3980 -1.5983 0.1839 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7875 -2.0334 -1.4736 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0672 -3.2708 -0.2536 H 1 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 7 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 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 6 30 2 31 2 32 2 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trideuterio-N-[2-[7-(trideuteriomethoxy)naphthalen-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)/i1D3,2D3
4.3 InChlKey
YJYPHIXNFHFHND-WFGJKAKNSA-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([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
