3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-0.0800 -0.7074 -1.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1239 1.0353 -1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0089 0.3172 0.4754 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3072 -1.0606 -0.7373 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1782 0.1898 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 1.4647 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0651 -0.6888 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0623 -0.8843 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 0.1936 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9800 -2.1486 -1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 -0.0396 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 1.2245 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -0.3948 2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 -2.1726 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6215 1.4972 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3644 -1.3432 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 -2.4018 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 1.0376 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 2.5556 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 2.3263 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0998 -1.4563 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9736 1.6869 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4317 2.3380 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0737 -0.6931 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9161 -1.6939 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9467 -2.4364 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 -3.0395 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 -1.8043 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1699 1.0278 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7514 0.3640 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8925 2.1019 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 -0.3555 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 0.5690 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -1.1689 3.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 -3.0142 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7323 1.7114 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2584 -1.5456 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 -3.4057 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8312 0.8816 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 3.5591 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2917 3.1507 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 5 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-diethyl-2-naphthalen-1-yloxypropanamide
4.2 InChl
InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
4.3 InChlKey
WXZVAROIGSFCFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
4.5 lsomeric SMILES
-
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
