3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
1.4108 -1.5617 -0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0626 -1.6479 1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1038 0.1349 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 1.8844 -1.4012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0807 -2.0232 -0.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1068 1.9259 1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8714 -0.1095 0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 -0.0646 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5382 -0.1996 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 0.6359 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3402 0.8846 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.9755 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1513 -0.8462 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.5791 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 -0.9919 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 0.1718 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0021 1.1002 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0606 -1.3102 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6238 -0.8368 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 1.6008 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 0.1250 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2975 -1.0211 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0686 1.3411 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 1.5719 -2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3410 -2.0856 -1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7294 0.9255 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3357 -1.8005 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4815 1.8990 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4712 -2.1601 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3586 2.5533 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8446 -0.7140 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9016 -1.7548 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 2.1322 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0039 0.6214 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 2.3647 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 1.5304 -3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6919 -3.0934 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 -1.3692 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 -1.8891 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6388 1.8348 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5781 1.1166 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7584 0.5692 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
6 11 2 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 19 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
20 23 2 0 0 0 0
20 30 1 0 0 0 0
21 23 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8-dimethoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
4.2 InChl
InChI=1S/C19H16O7/c1-21-13-5-4-10-17(20)12(8-24-18(10)19(13)23-3)11-6-15-16(26-9-25-15)7-14(11)22-2/h4-8H,9H2,1-3H3
4.3 InChlKey
XSXRMXFZPXUKJE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C(=O)C(=CO2)C3=CC4=C(C=C3OC)OCO4)OC
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
