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
-0.3786 2.6568 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 -2.6614 0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 2.0157 -0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7771 -2.3503 -1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1595 -0.3864 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 2.9473 -1.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 -0.2914 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4990 -0.2676 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 0.7021 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2456 0.9155 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9541 1.8342 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7120 -1.3102 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2227 -1.4631 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0988 0.6592 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6506 0.8849 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6330 2.2405 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 -1.4872 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -1.3465 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 -0.3637 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 -0.3131 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 -2.6153 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6325 2.4740 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 1.4877 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 -2.0840 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6954 -2.3997 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6404 1.4352 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 -0.2653 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 2.8063 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1347 -2.9397 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4650 0.3735 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0647 -3.6361 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 -1.9999 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0842 -2.3010 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 30 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 20 2 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
20 27 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
2,3,8-trihydroxy-10-methoxy-5H-benzo[d][2]benzoxepin-7-one
4.2 InChl
InChI=1S/C15H12O6/c1-20-8-3-10-9-5-12(17)11(16)2-7(9)6-21-15(19)14(10)13(18)4-8/h2-5,16-18H,6H2,1H3
4.3 InChlKey
JAAWVSLYMPCCOD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)O)C(=O)OCC3=CC(=C(C=C32)O)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
