3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-2.5612 2.1835 -1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 0.6586 0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 0.6904 0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5235 3.3919 0.7779 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4618 0.2059 -1.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 -0.9184 0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8205 0.9141 -0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1772 2.8179 0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 3.8432 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9292 -5.5100 0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 1.1409 0.2843 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8006 2.6013 -0.1625 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9693 0.2573 -0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3360 3.0565 -0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5497 0.8194 -0.6192 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1981 4.4609 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 0.4881 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4123 -0.3917 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 1.4708 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2142 0.1670 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 -0.0659 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -0.7165 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2922 1.6948 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 1.0244 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4513 -1.5538 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 -1.4087 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 2.5533 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9809 2.3267 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4144 -0.5501 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1611 -0.3704 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 -1.9719 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5291 -2.3249 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 -2.8076 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2585 -3.5137 1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4479 -3.9965 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 -4.3495 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -6.3173 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5945 1.0618 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2907 2.7196 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -0.7654 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 3.0753 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 0.2684 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 4.4990 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 4.7506 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 5.2002 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2461 -0.2403 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0790 3.3170 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9007 -0.4147 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8570 -2.5555 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4778 -2.2709 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6711 3.1675 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9729 -1.4902 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1334 0.2776 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9032 -0.5231 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 -0.2133 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7086 -1.3022 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8755 0.4606 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 -1.6910 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1253 -2.5447 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2406 3.8841 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 -3.7842 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 -4.5983 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4692 -7.1993 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8214 -6.6776 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2473 -5.7991 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 46 1 0 0 0 0
4 12 1 0 0 0 0
4 47 1 0 0 0 0
5 13 1 0 0 0 0
5 48 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 23 2 0 0 0 0
9 27 1 0 0 0 0
9 60 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 25 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
21 24 2 0 0 0 0
21 26 1 0 0 0 0
22 31 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
34 61 1 0 0 0 0
35 36 1 0 0 0 0
35 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C27H28O10/c1-12-19(29)21(31)22(32)26(34-12)36-25-20(30)18-16(28)11-17-15(9-10-27(2,3)37-17)24(18)35-23(25)13-5-7-14(33-4)8-6-13/h5-12,19,21-22,26,28-29,31-32H,1-4H3
4.3 InChlKey
HFACBAJBHOSYOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC4=C3C=CC(O4)(C)C)O)C5=CC=C(C=C5)OC)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
