3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-3.6025 -1.7996 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9164 -0.4916 -0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5190 2.9016 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 3.4765 -0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 -0.1114 2.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1470 -1.5673 -0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0197 -1.5259 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1097 0.5860 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7206 -0.7558 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 -0.0674 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5217 0.9268 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5614 -2.2030 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6151 -2.2003 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7804 1.2446 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 1.5913 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3961 -0.0936 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 -1.0961 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 2.2823 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 0.4832 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6590 1.8035 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2772 -0.0543 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9672 -0.3305 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -0.2907 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2657 -0.8381 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1957 -0.7983 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8799 -1.0720 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4712 0.1774 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8686 1.9516 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3015 -3.2681 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1134 -1.7646 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6504 -2.1136 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3557 -3.2652 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7067 -2.1112 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 -1.7596 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 -2.1417 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 2.5450 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2930 3.0088 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -0.0839 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8006 -1.0522 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6690 -0.9787 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0168 -0.3600 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4676 -1.6974 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 26 1 0 0 0 0
6 42 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
16 17 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)9-17-18(19(12)24)14(23)8-15(25-17)11-4-3-10(21)7-13(11)22/h3-9,21-22,24H,1-2H3
4.3 InChlKey
LXEJWVDCRDILQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C4=C(C=C(C=C4)O)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
