3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
2.3722 -0.4464 1.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 -1.3507 -1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 0.9747 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0491 -0.9207 0.5472 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 -1.1913 1.1534 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5599 -2.0903 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 -0.2379 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1883 -0.0296 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 -0.4575 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 -0.3663 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3656 -1.2121 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4607 1.0103 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6083 -0.6657 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7032 1.5568 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1997 0.8728 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8837 0.0444 -1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7770 0.7188 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 1.3628 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8886 0.9528 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7565 -1.5615 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8842 3.0367 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -1.8166 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 -2.8356 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6902 -2.6467 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0271 -1.9374 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 -2.2909 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6706 1.7132 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3251 1.2064 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 -0.2739 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7465 1.1431 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8338 2.0688 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5477 1.3394 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4132 -2.4992 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4354 -1.0913 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3168 -1.7945 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4682 3.4526 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9422 3.3146 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3838 3.5017 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 7 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
8 9 1 0 0 0 0
8 15 2 0 0 0 0
9 16 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
4.2 InChl
InChI=1S/C17H17NO3/c1-11-7-12(2)9-13(8-11)18-17(19)16-10-20-14-5-3-4-6-15(14)21-16/h3-9,16H,10H2,1-2H3,(H,18,19)
4.3 InChlKey
ZZKGGJRFZHQPMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)NC(=O)C2COC3=CC=CC=C3O2)C
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
