3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
-1.1713 -2.0743 0.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 -0.1808 -0.7891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0739 -0.0584 0.3072 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 -0.4481 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9852 0.9105 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 -0.7646 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0028 1.9126 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 -1.4500 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 1.2272 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7358 0.2439 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3485 1.5800 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9251 -1.1172 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 0.2189 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2829 2.9636 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -2.5083 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 2.2649 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 2.3804 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6752 -1.9013 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 0.4773 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 -2.6041 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 20 1 0 0 0 0
2 3 2 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-nitrosonaphthalen-1-ol
4.2 InChl
InChI=1S/C10H7NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,12H
4.3 InChlKey
SYUYTOYKQOAVDW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=C2O)N=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