3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.5356 -0.8876 0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9049 -0.4989 -1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 2.7716 -0.5238 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3190 -1.4886 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6004 -0.9002 -1.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7266 -0.6036 0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 2.9443 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 0.8573 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 0.2186 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 1.3138 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 -0.5016 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 0.0039 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 1.4415 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9454 -1.3322 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 -0.3513 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 -0.7306 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 0.6313 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 0.1528 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 -0.5551 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0503 2.6391 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5949 -0.0511 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 -0.4051 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4305 -1.7972 -2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1529 -2.8711 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 -2.3775 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2707 1.0709 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6205 0.4282 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 3.4231 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0344 0.0669 2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 3.2613 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 -2.5022 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7001 -2.1647 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9451 -1.7331 -3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0501 -0.9031 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5830 -3.3903 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7225 -3.0158 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1513 -3.3205 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1217 -0.8421 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 19 1 0 0 0 0
5 34 1 0 0 0 0
6 22 1 0 0 0 0
6 38 1 0 0 0 0
7 20 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 20 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
17 26 1 0 0 0 0
18 21 2 0 0 0 0
18 27 1 0 0 0 0
19 22 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxy-2-methoxyphenyl)-4-hydroxy-6-methoxy-1-benzofuran-3-carbaldehyde
4.2 InChl
InChI=1S/C17H14O7/c1-22-8-5-12(20)14-10(7-18)16(24-13(14)6-8)9-3-4-11(19)15(21)17(9)23-2/h3-7,19-21H,1-2H3
4.3 InChlKey
VUKCFTVODWLXPK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=C2C=O)C3=C(C(=C(C=C3)O)O)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
