3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-1.4699 -0.4008 -2.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 -4.2610 0.9985 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -0.9070 -0.3645 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2123 -2.1499 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8683 0.0249 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 -0.1445 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8786 -3.1214 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 0.6781 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 0.2285 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 0.5495 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 -0.1414 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 1.5351 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 1.0856 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 1.7390 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 1.2465 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4829 0.5555 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 2.2337 2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0370 1.2495 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3861 -1.3184 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 -1.8559 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 -2.6914 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6623 -3.4778 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8537 -2.6249 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 0.5235 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 0.5561 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 -0.6576 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4632 1.2534 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 2.4027 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 1.7872 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 0.5609 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6501 -4.9232 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 -4.7560 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 1.5901 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5623 2.4954 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 3.1675 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9689 1.7928 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 -0.1383 -3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 16 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-amino-1-phenylpropyl)-4-methylphenol
4.2 InChl
InChI=1S/C16H19NO/c1-12-7-8-16(18)15(11-12)14(9-10-17)13-5-3-2-4-6-13/h2-8,11,14,18H,9-10,17H2,1H3
4.3 InChlKey
LZARZVSGZSQUGG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)O)C(CCN)C2=CC=CC=C2
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
