3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-0.0033 -2.7327 0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 1.1122 0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8044 1.2492 -0.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 2.6327 -0.2057 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7712 0.7982 2.0137 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 -0.8161 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2441 -0.7661 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0501 -1.4986 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 0.5725 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 -0.3359 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -1.5506 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7398 -0.5512 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 1.2266 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 0.3483 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 0.4921 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 0.5828 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 -0.8966 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9477 0.1331 -1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 1.1713 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4671 -0.5233 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4974 -2.6331 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2152 -0.8998 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -1.4814 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 0.3124 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8029 3.1590 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 3.1127 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 0.6175 2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5926 1.3816 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7092 0.4423 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2287 1.3810 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 15 1 0 0 0 0
2 29 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 13 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 17 2 0 0 0 0
11 21 1 0 0 0 0
12 18 2 0 0 0 0
12 22 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(3-amino-4-hydroxyphenyl)methanone
4.2 InChl
InChI=1S/C13H12N2O3/c14-9-5-7(1-3-11(9)16)13(18)8-2-4-12(17)10(15)6-8/h1-6,16-17H,14-15H2
4.3 InChlKey
AEWGGPYHSLODJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C(=O)C2=CC(=C(C=C2)O)N)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
