3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
2.0858 -0.7597 1.7153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 1.6098 0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 -0.5300 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 0.2279 -0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 -0.8172 0.3116 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3230 -0.7383 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5472 0.3217 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 0.4096 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 -1.8124 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7523 0.4833 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 -1.7388 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -0.5909 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 1.2954 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 2.6397 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 -1.7820 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 1.2919 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 0.2911 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1461 1.2493 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 -2.7136 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3243 -0.6740 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 -2.5827 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 -0.7873 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3712 2.2801 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 1.2415 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7592 1.2080 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 -1.3618 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1061 2.2744 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 3.0090 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1143 3.4655 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 11 2 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3
4.3 InChlKey
JWJCTZKFYGDABJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCC(C1=CC(=C(C=C1)O)OC)O
4.5 lsomeric SMILES
-
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
