3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.7844 0.0851 -0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2870 2.1308 -1.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6856 -1.5017 -0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 2.9392 0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 2.0613 0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8175 -0.6584 2.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2276 0.2934 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2525 1.2229 0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5432 1.7375 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 2.2896 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 1.4274 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 0.1999 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 -0.7844 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 1.7181 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6218 0.6508 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 2.9757 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 0.7293 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1731 -0.5105 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -2.0898 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7303 0.9830 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6203 -0.1300 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 -3.1199 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 -1.2568 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 -0.0205 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 -3.7285 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7725 -0.3939 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7981 0.4570 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6665 -3.4147 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 -4.7495 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1624 -0.2903 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1879 0.5607 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8700 0.1871 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 0.8585 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2439 3.0448 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0951 2.7757 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8415 0.2894 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3209 -0.2019 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5519 1.0295 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0005 3.3184 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2009 2.7692 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3599 3.8226 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 -2.5056 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -1.9242 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1207 2.4529 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 -3.3977 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0244 3.4838 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 -2.1303 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 -0.7657 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 0.7531 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -2.4912 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4596 -3.3022 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9464 -4.2395 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8692 -5.6905 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 -4.3907 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 -4.9609 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7334 0.9336 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 -0.9631 2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5315 -0.0074 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 44 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 20 2 0 0 0 0
6 30 1 0 0 0 0
6 57 1 0 0 0 0
7 32 1 0 0 0 0
7 58 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 48 1 0 0 0 0
27 31 2 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C25H26O7/c1-12(2)5-7-14-23-15(10-19(32-23)25(3,4)30)21(28)20-22(29)16(11-31-24(14)20)13-6-8-17(26)18(27)9-13/h5-6,8-9,11,19,26-28,30H,7,10H2,1-4H3
4.3 InChlKey
NMEQUFXTRAXRGN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)O)O)CC(O2)C(C)(C)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
