3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-0.2604 2.2661 1.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2604 2.2661 -1.8591 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8767 -0.7232 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8768 -0.7232 -0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8387 -1.1704 -0.6245 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8387 -1.1705 0.6245 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 0.5666 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6920 0.5665 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 -0.2947 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 -0.2947 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 1.4141 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 1.4142 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 -0.3084 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -0.3084 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 1.4005 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4594 1.4004 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3644 0.5391 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3644 0.5391 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2061 -1.3244 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 -1.3245 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8348 -2.3652 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8347 -2.3651 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 -0.9575 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 -0.9575 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8088 2.0557 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8089 2.0556 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3812 0.5853 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3812 0.5854 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 -1.7570 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 -1.7570 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 2.7702 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 2.7702 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7479 -2.0564 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8931 -2.4781 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3328 -3.3267 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7484 -2.0561 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8929 -2.4785 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 -3.3265 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 31 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
5 29 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 30 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
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(5-acetamido-2-hydroxyphenyl)-4-hydroxyphenyl]acetamide
4.2 InChl
InChI=1S/C16H16N2O4/c1-9(19)17-11-3-5-15(21)13(7-11)14-8-12(18-10(2)20)4-6-16(14)22/h3-8,21-22H,1-2H3,(H,17,19)(H,18,20)
4.3 InChlKey
PHJCCQZHFLRCAA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)NC(=O)C)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
