3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
3.5440 -2.0960 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 -0.4531 -0.6107 N 0 0 2 0 0 0 0 0 0 0 0 0
1.8826 -0.4555 -0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2703 0.8328 0.5707 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9345 2.1451 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 -1.7540 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 0.8624 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -0.8201 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2578 -1.3678 -1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 2.3048 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -0.3249 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 0.9363 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 -1.1277 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 1.3949 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0417 -0.6693 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4019 0.5920 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 -0.4603 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 0.8647 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 3.0006 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 2.2068 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 -1.6622 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 -2.6263 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9606 0.1145 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 1.8344 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 0.6592 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0219 -0.3840 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 -1.9035 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 -1.1717 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 -1.1979 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3255 -2.4290 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3874 1.5191 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7468 2.3030 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 3.2625 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6658 -2.9070 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4177 1.5731 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4722 -2.1165 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 2.3771 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 -1.2952 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4201 0.9488 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentan-1-ol
4.2 InChl
InChI=1S/C14H23NO/c1-4-12(2)14(11-16)15(3)10-13-8-6-5-7-9-13/h5-9,12,14,16H,4,10-11H2,1-3H3/t12-,14+/m0/s1
4.3 InChlKey
JPXSDNBZAYWWCL-GXTWGEPZSA-N
4.4 Canonical SMILES
CCC(C)C(CO)N(C)CC1=CC=CC=C1
4.5 lsomeric SMILES
CC[C@H](C)[C@@H](CO)N(C)CC1=CC=CC=C1
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
