3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
1.7718 1.2097 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0601 3.7147 -0.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 1.2871 -0.2002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 2.9217 0.1500 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6794 2.0852 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 2.0776 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 0.5453 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 -0.2959 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 0.4079 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4393 -0.4829 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2623 -1.5994 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8155 0.2445 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0016 -1.7401 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 -0.0429 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2486 -2.3787 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8017 -0.5349 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 -1.8463 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 -2.5682 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5723 -0.8710 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1400 -2.1336 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 3.6155 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1332 2.7677 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4413 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 1.4928 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4695 2.7370 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 1.9016 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 1.2308 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 -0.1084 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8449 -0.1972 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 1.0456 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 3.1081 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -2.0232 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0462 1.2653 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 -2.0875 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 0.9395 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 -3.3997 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7903 -0.1203 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2861 -2.4529 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5181 -3.5510 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5729 -0.5325 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 -2.7782 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 4 1 0 0 0 0
2 31 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
4.2 InChl
InChI=1S/C17H21NO2/c19-17(12-18-11-15-7-3-1-4-8-15)14-20-13-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-/m0/s1
4.3 InChlKey
RBWDXIHJXAZLIR-KRWDZBQOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNCC(COCC2=CC=CC=C2)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CNC[C@@H](COCC2=CC=CC=C2)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
