3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-0.6505 1.7830 -0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0369 1.9750 0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8789 2.2413 1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3233 2.8535 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3326 -2.2638 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1015 -0.8601 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 -0.6646 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 -0.5702 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 0.6017 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 0.6981 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9443 -1.7675 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 -1.6084 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 0.7603 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 -1.5653 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 1.8231 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 -0.3454 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 0.9943 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4148 -1.2855 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 -0.0074 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9329 -2.7921 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0742 -0.2069 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1390 -1.8826 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6722 -2.7580 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1355 -2.5642 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 -0.2157 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5016 0.1992 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 -2.9591 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4554 -2.6498 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -3.6947 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 2.6494 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 2.2509 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0392 -3.0827 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 31 1 0 0 0 0
4 15 2 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 24 1 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
18 19 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
4. 国际命名与标识
4.1 IUPAC Name
2,4,7-trihydroxy-9-methyl-11H-benzo[c][1]benzoxepin-6-one
4.2 InChl
InChI=1S/C15H12O5/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)20-15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3
4.3 InChlKey
JVEWVOQVOXHEQA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)OC3=C(C2)C=C(C=C3O)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
