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
-0.1630 1.9023 -1.5496 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5342 2.7454 0.6580 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 1.5317 0.7302 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5607 1.7504 -0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4585 0.2915 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5402 0.5955 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 -0.9041 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 0.3268 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 -0.4493 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5544 0.6129 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 -2.0642 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 -0.8334 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -1.5126 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4559 -0.4506 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 -2.0289 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3277 -1.5133 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3365 1.4723 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 2.6752 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2648 2.6878 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9736 3.5628 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -0.9477 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 1.2370 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 -0.4810 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 1.4352 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4787 2.6322 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 -2.9948 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 -0.8074 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1974 -2.3414 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2570 -0.4518 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 -2.9323 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 -2.3417 -0.0027 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
(1S,2R)-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+/m1/s1
4.3 InChlKey
GEJJWYZZKKKSEV-KGLIPLIRSA-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