3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
0.3461 1.2533 -0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 -2.0287 0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0319 -1.5686 0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8611 2.7069 -0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1779 1.1722 -0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8536 -1.8189 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0925 0.6467 0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 -0.9826 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5307 0.2340 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 -0.7182 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7207 -2.2153 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 0.4194 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5858 0.6706 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7093 -0.7622 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 -1.4844 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 1.3492 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5817 1.6608 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8872 -0.8258 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 0.5646 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1025 -0.6854 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 0.5575 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 1.7258 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5399 -2.0263 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7858 1.5650 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7696 0.5904 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 -2.8964 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 -2.7308 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 -2.5658 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 2.5795 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4667 2.6933 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9502 3.0491 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2518 -2.5822 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4559 -2.5927 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 -1.1808 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 -2.6852 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7479 2.0319 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9638 0.6944 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1603 2.2938 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8443 0.6637 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5667 -0.3587 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4674 1.4280 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
14 20 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
17 22 2 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 30 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,8,9-trimethoxy-6H-[1]benzofuro[3,2-c]chromene-4,10-diol
4.2 InChl
InChI=1S/C18H16O7/c1-21-11-5-4-8-15-10(7-24-16(8)13(11)19)9-6-12(22-2)18(23-3)14(20)17(9)25-15/h4-6,19-20H,7H2,1-3H3
4.3 InChlKey
MICWLBUZXFKDEE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C3=C(CO2)C4=CC(=C(C(=C4O3)O)OC)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
