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
-0.6536 -2.1548 -0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 2.3817 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7298 2.6136 -0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3474 1.3662 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 -3.3736 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 0.2743 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 0.0980 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 -1.0204 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5937 -1.2529 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 0.6033 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0175 1.3160 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 1.0467 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 -0.2521 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7220 -1.2935 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 1.0509 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 -2.3284 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 -1.6485 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 0.6450 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6766 -0.7018 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 -0.5316 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 3.1618 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 -2.3152 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9828 1.8658 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9226 -2.6964 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2238 1.3736 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5598 -1.0177 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3132 -1.5414 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9413 -0.4383 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7242 0.1654 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8310 2.6861 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 2.6919 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3433 4.1393 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2212 3.3075 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 10 2 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 14 2 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
11 15 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione
4.2 InChl
InChI=1S/C16H12O5/c1-8-6-10(17)14-12(7-8)21-16(19)9-4-3-5-11(20-2)13(9)15(14)18/h3-7,17H,1-2H3
4.3 InChlKey
ZCPWKZUDPGMFMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)OC(=O)C3=C(C2=O)C(=CC=C3)OC)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
