3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-3.4329 -0.6551 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5206 1.3210 -0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8629 -0.1933 -1.1322 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1295 0.9687 -0.0475 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6023 0.2581 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2949 2.2171 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7417 0.8763 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1932 1.9836 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 -1.5506 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 0.7462 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 2.9378 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 -1.6130 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 -2.7144 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9800 1.6964 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4357 2.7918 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 0.4717 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 1.1070 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1087 -2.8538 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -3.9552 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 -4.0248 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0707 0.1843 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 -0.3301 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 0.2876 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 0.9536 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 -0.5920 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5625 2.5958 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 3.0099 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 2.2108 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5830 -0.1029 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 3.8066 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 -0.7212 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 -2.6733 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0579 1.5819 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 3.5360 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9905 2.0254 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9603 1.3824 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1758 -2.9084 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 -4.8672 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 -4.9909 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0577 -0.0932 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0247 0.6763 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 -0.7377 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
13 19 2 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
4.2 InChl
InChI=1S/C19H21NO/c1-2-19(21)20-16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3,(H,20,21)
4.3 InChlKey
RCYLUNPFECYGDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)NC1CC(C2=CC=CC=C2C1)C3=CC=CC=C3
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
