3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
1.8548 -1.8622 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6471 2.3117 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 2.7387 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3455 1.2449 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6578 -1.4972 0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 -0.5435 2.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8609 -0.9028 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4375 0.3549 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 0.1671 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 -0.9178 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3297 -0.0586 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 -1.2066 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 1.4608 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4916 -1.1724 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 1.2359 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 -0.2776 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 1.0080 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 -1.8102 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2508 0.4296 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4076 -0.9549 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4979 -0.3065 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3985 -0.4576 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8762 -0.5165 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7766 -0.6675 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5155 -0.6969 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 2.8973 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 -2.1868 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 2.0853 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 -2.8864 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0084 -0.1686 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 -0.4368 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 3.3491 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2620 -0.8065 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 2.2705 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1717 3.0604 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 3.8657 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0521 2.1695 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3074 -0.7730 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5229 -0.6989 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1273 -1.0068 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 19 1 0 0 0 0
4 37 1 0 0 0 0
5 20 1 0 0 0 0
5 38 1 0 0 0 0
6 23 1 0 0 0 0
6 39 1 0 0 0 0
7 25 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 18 2 0 0 0 0
13 15 2 0 0 0 0
14 27 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
21 23 1 0 0 0 0
21 30 1 0 0 0 0
22 24 2 0 0 0 0
22 31 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 33 1 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-2-methoxydibenzofuran-1,7,8-triol
4.2 InChl
InChI=1S/C19H14O7/c1-25-19-9(8-2-3-11(20)12(21)4-8)6-16-17(18(19)24)10-5-13(22)14(23)7-15(10)26-16/h2-7,20-24H,1H3
4.3 InChlKey
UTCBJYZVZQSKKF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1C3=CC(=C(C=C3)O)O)OC4=CC(=C(C=C42)O)O)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
