3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
5.6580 -1.4790 0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5924 -0.7753 -0.2705 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.3121 1.4009 -0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 -0.5402 -0.5156 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -0.5002 0.5944 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8548 0.2333 -0.1557 N 0 3 0 0 0 0 0 0 0 0 0 0
2.4851 0.3670 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 0.1266 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 -0.7234 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 -1.1972 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0184 1.6907 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7418 1.2171 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 -2.0323 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 -2.2688 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9016 2.7622 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 2.5258 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 -0.3163 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5588 -1.4235 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 0.9716 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 0.0478 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 -1.2410 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6203 1.1541 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 1.9190 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 1.0937 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 -2.8757 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8169 -3.2911 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 3.7814 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9478 3.3609 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 -2.4308 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6035 1.8390 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5526 -2.1260 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9985 2.1725 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0917 -0.7669 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 33 1 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
5 17 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 29 1 0 0 0 0
19 22 2 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
M CHG 2 2 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-nitrophenyl)diazenyl]naphthalen-1-ol
4.2 InChl
InChI=1S/C16H11N3O3/c20-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)19(21)22/h1-10,20H
4.3 InChlKey
MDLLSWJQIIAUQU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC=C2O)N=NC3=CC=C(C=C3)[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
