3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-2.4607 1.4609 2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4682 -3.1717 0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 2.1464 -0.5702 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.4970 2.0823 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 1.5134 0.7478 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5267 2.1945 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 0.1152 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 0.8398 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4555 3.3092 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 -0.8960 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7327 -0.1628 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 0.4325 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4515 -0.0078 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2104 -2.1851 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 -1.4521 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 -2.4633 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8946 -0.8225 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 -1.2628 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2244 -1.6701 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 1.4708 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5054 3.0743 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 2.1675 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8820 2.9300 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 2.5340 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 4.2526 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0542 3.3398 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5432 3.2651 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 -0.7012 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 0.6148 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 2.3629 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 1.0898 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 0.2959 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 -1.6685 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -3.4634 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 -1.1366 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 -1.9233 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 -2.6469 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6021 -3.9963 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 30 1 0 0 0 0
2 14 1 0 0 0 0
2 38 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R)-2-[benzyl(methyl)amino]-1-hydroxyethyl]phenol
4.2 InChl
InChI=1S/C16H19NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,16,18-19H,11-12H2,1H3/t16-/m0/s1
4.3 InChlKey
JBBZPOHBHNEKIM-INIZCTEOSA-N
4.4 Canonical SMILES
CN(CC1=CC=CC=C1)CC(C2=CC(=CC=C2)O)O
4.5 lsomeric SMILES
CN(CC1=CC=CC=C1)C[C@@H](C2=CC(=CC=C2)O)O
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
