3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
1.0358 -0.9916 2.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 -0.7810 0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 -0.5535 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1932 -1.4012 0.6541 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6043 0.9282 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 -1.2617 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 -0.1041 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0048 1.7477 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 1.4143 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 -0.3044 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 -2.1254 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 -0.2744 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 3.1077 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 2.7744 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 -1.9971 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7608 -0.1462 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1703 -1.3893 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0893 0.5934 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 3.6212 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 -1.0075 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 -1.5767 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4270 0.4061 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1364 -0.6790 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 -0.9256 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9139 -2.4620 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3112 -1.7821 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8782 -0.4910 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8692 0.9755 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 1.3771 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 0.7669 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 -2.8967 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9783 0.4156 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 -1.0812 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 3.7661 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 3.1743 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 -2.6672 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3572 0.6257 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6923 -2.0974 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 1.4419 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 4.6799 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4022 -0.9071 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0601 -2.4219 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9162 1.1048 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1778 -0.8250 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 33 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 14 2 0 0 0 0
9 30 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 32 1 0 0 0 0
13 19 2 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S)-2-(benzylamino)-1,2-diphenylethanol
4.2 InChl
InChI=1S/C21H21NO/c23-21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)22-16-17-10-4-1-5-11-17/h1-15,20-23H,16H2/t20-,21+/m0/s1
4.3 InChlKey
KKJGAZRIFJEPKA-LEWJYISDSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC(C2=CC=CC=C2)C(C3=CC=CC=C3)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CN[C@@H](C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)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
