3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
-3.7984 0.4660 -0.0056 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.3747 2.1267 -0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8247 1.5627 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 0.9029 -0.0698 N 0 3 0 0 0 0 0 0 0 0 0 0
3.1937 -0.7945 -0.6421 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4728 1.2330 0.3812 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8318 -0.4585 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 0.4453 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5434 -0.0161 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5778 -1.8235 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 -1.3811 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 -2.2848 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 0.0220 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 1.5065 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 -2.5504 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 -1.7767 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 -3.3472 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9892 -1.7004 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1533 -0.4704 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8468 2.4572 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 4 2 0 0 0 0
3 6 1 0 0 0 0
3 20 1 0 0 0 0
4 9 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 13 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
M CHG 2 1 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
N'-hydroxy-3-nitrobenzenecarboximidamide
4.2 InChl
InChI=1S/C7H7N3O3/c8-7(9-11)5-2-1-3-6(4-5)10(12)13/h1-4,11H,(H2,8,9)
4.3 InChlKey
ZAIHFKLUPWFUGH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=NO)N
4.5 lsomeric SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C(=N/O)/N
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