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
-0.1657 -2.7055 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 -1.4212 -1.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -0.5742 0.5427 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1185 0.3893 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 -0.1288 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0242 -0.4841 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 -1.8487 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 -1.5049 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 1.7655 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5253 0.7447 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5119 -2.3580 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 -0.0028 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0377 2.6186 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3284 2.1093 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6120 -0.0046 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4280 -0.4391 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0455 0.9987 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 0.1343 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 1.5719 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 1.1396 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6105 -1.9250 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 2.2267 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5431 0.3687 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 -3.4200 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5477 0.8759 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 3.6819 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1832 2.7742 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4136 1.3416 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 -2.2949 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3368 -0.1929 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6458 2.3547 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1052 1.5859 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7155 -1.5867 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 29 1 0 0 0 0
2 16 1 0 0 0 0
2 33 1 0 0 0 0
3 12 2 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
8 11 2 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2-hydroxyphenyl)iminomethyl]naphthalen-2-ol
4.2 InChl
InChI=1S/C17H13NO2/c19-16-10-9-12-5-1-2-6-13(12)14(16)11-18-15-7-3-4-8-17(15)20/h1-11,19-20H
4.3 InChlKey
FMIVOPRNBGRDKP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=C2C=NC3=CC=CC=C3O)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
