3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
23 23 0 1 0 0 0 0 0999 V2000
2.3618 0.0602 -1.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 2.0747 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 -0.2830 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1403 0.3312 0.7225 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9844 -0.4416 -0.2384 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4990 -0.3964 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 0.3826 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1660 0.8295 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 -1.5798 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5555 0.8718 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 -1.5375 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2797 -0.3117 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 -1.4796 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 0.0152 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 1.4381 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3828 1.7595 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 -2.5427 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1666 -2.4670 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3332 0.0426 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4561 -0.6347 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 0.8359 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 1.9163 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9665 -1.1935 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
4.3 InChlKey
SFLSHLFXELFNJZ-QMMMGPOBSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C(CN)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1[C@H](CN)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 金鱼 |
Crucian Carp |
Carassius auratus |
| 马齿苋 |
all-grass of Purslane |
Herba Portulacae |
7. 相关靶点
8. 相关疾病