3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
7.6415 0.0852 -0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3617 1.1758 -0.7250 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.3757 -1.0125 -0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 0.0084 -0.4124 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 0.0617 -0.6074 N 0 3 0 0 0 0 0 0 0 0 0 0
1.5826 -0.0395 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5703 -0.1247 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 -0.0527 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8489 -0.0752 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3355 -0.0141 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 1.1510 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 -1.2573 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3206 0.0937 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7959 1.1966 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 -1.2117 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 0.0152 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -0.8810 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4110 0.8771 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7250 -1.0484 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7338 0.6962 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1612 0.8006 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 -0.9702 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 0.8567 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5333 -0.9410 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 0.8120 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9729 2.0763 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9999 -2.2172 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1775 1.0260 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2153 -0.7510 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 2.1703 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 -2.1520 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2494 0.1544 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 32 1 0 0 0 0
2 5 1 0 0 0 0
3 5 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
M CHG 2 2 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(4-nitrophenyl)propylamino]ethanol
4.2 InChl
InChI=1S/C11H16N2O3/c14-9-8-12-7-1-2-10-3-5-11(6-4-10)13(15)16/h3-6,12,14H,1-2,7-9H2
4.3 InChlKey
RGJQCMUPYAXGNG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCCNCCO)[N+](=O)[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
