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
-1.4628 -3.0843 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 -1.7378 0.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 0.5759 0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 1.5153 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 1.1295 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 0.5575 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 0.9875 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 0.9238 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2550 2.8773 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7183 -0.8174 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 2.3625 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 0.0297 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 3.3002 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 -1.7551 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 -1.3323 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0950 -0.7322 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5557 -0.8123 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5503 -3.9880 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 1.9234 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 0.2582 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 1.8426 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 0.1372 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5257 3.6222 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -1.2021 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 2.7158 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 0.3385 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 4.3606 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -2.0059 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 1.3351 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9090 -1.8395 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6946 -0.5074 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1424 -0.1593 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 -5.0013 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 -3.8553 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 -3.9218 1.0086 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
4. 国际命名与标识
4.1 IUPAC Name
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)
4.3 InChlKey
YJYPHIXNFHFHND-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC
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
