3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
0.1682 -1.9073 1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5173 -2.7502 -0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6850 -1.5277 -0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5639 -1.7492 0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4602 -0.2907 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 -0.5932 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 -0.3318 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 0.9077 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 -0.6060 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 0.4479 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 0.8250 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8668 2.0645 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 0.4583 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 1.5122 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 2.0232 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 1.5173 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3386 -1.4692 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 -2.6754 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 -3.5624 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2586 -2.7012 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 -1.2442 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 0.9558 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 -1.4255 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 0.4766 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 -2.1445 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0380 0.7942 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 2.9973 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 0.4628 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1988 2.3384 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 2.9243 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 2.3465 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 25 1 0 0 0 0
2 3 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 12 2 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 15 2 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S)-2-amino-1,2-diphenylethanol
4.2 InChl
InChI=1S/C14H15NO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14,16H,15H2/t13-,14+/m0/s1
4.3 InChlKey
GEJJWYZZKKKSEV-UONOGXRCSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)N
4.5 lsomeric SMILES
C1=CC=C(C=C1)[C@@H]([C@@H](C2=CC=CC=C2)O)N
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