3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
2.2985 -0.7470 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 2.2117 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 -2.5475 0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0689 -1.4138 -0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 0.1981 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 0.3901 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4644 -0.2290 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 1.0178 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6176 -0.1736 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6022 -0.3679 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3610 1.4988 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 1.3009 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3858 -1.0904 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 1.1149 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7634 -1.2762 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9820 0.0008 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0588 -0.3680 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9685 1.5994 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9874 -1.1292 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2072 1.1067 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -1.2281 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9548 -0.6283 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 0.7598 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6590 -0.7300 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0449 2.5323 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3248 2.3118 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 -1.9655 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6599 0.4931 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 -0.8798 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0584 -1.3212 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4727 -2.0965 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8422 -0.6730 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2817 0.9509 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8505 1.7491 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0706 1.6492 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0892 2.6765 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -2.3034 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0752 1.2107 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3610 3.0133 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 -3.1760 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8533 -0.8456 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 15 1 0 0 0 0
3 40 1 0 0 0 0
4 22 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
6 11 2 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 21 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 23 2 0 0 0 0
18 36 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(6-hydroxy-1-benzofuran-2-yl)-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-11,20-22H,1-2H3/b6-3+
4.3 InChlKey
YVWWLJFWZOKLLA-ZZXKWVIFSA-N
4.4 Canonical SMILES
CC(C)C=CC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O
4.5 lsomeric SMILES
CC(C)/C=C/C1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O
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
