3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
1.7555 -2.3330 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 2.2643 0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8114 1.8056 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 -2.9519 -0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1949 0.8319 0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5513 -1.9096 0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9869 -1.3906 -0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 2.2974 -2.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8866 1.6883 2.3185 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 -0.1180 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 -1.3992 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 -0.2891 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 0.9789 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 -0.5652 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 -1.6622 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6015 -1.6706 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9573 0.7372 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8311 0.5665 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 -0.7803 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 -2.2515 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1138 0.0029 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2928 -1.3817 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 -0.9237 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5223 -0.8408 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0060 -1.1294 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9003 -1.0466 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6421 -1.1910 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 2.8388 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2219 2.2052 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6442 4.2399 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 3.3776 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6977 1.6437 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 -3.3278 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1473 -0.8839 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 -0.7296 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 -3.5521 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5723 -1.2411 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3902 -1.0932 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8870 1.7543 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1891 -1.1768 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 4.8404 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 4.6848 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5816 4.2255 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6373 4.2123 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4599 3.6895 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 3.0915 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3384 -1.4683 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 21 1 0 0 0 0
5 39 1 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
7 27 1 0 0 0 0
7 47 1 0 0 0 0
8 28 2 0 0 0 0
9 29 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 17 2 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
23 25 1 0 0 0 0
23 34 1 0 0 0 0
24 26 2 0 0 0 0
24 35 1 0 0 0 0
25 27 2 0 0 0 0
25 37 1 0 0 0 0
26 27 1 0 0 0 0
26 38 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 41 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
31 44 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-acetyloxy-4,7,8-trihydroxy-3-(4-hydroxyphenyl)dibenzofuran-2-yl] acetate
4.2 InChl
InChI=1S/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3
4.3 InChlKey
YJCDGKMVAYETOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=C(C2=C(C(=C1C3=CC=C(C=C3)O)O)OC4=CC(=C(C=C42)O)O)OC(=O)C
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
