3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
2.8858 0.6280 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 -0.2809 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3289 2.0439 -1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1511 1.8297 1.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7944 -0.1141 -2.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4039 0.6376 3.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 -0.6579 -0.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5141 -4.2922 0.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 -3.1932 0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 1.6712 -1.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6826 1.9409 1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5167 1.0822 -0.5564 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0432 1.7030 0.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3336 0.7008 -1.4460 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9674 0.8334 1.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2822 -0.0878 -0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3958 1.4898 2.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 -0.9659 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1764 -0.4101 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 -2.2729 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2219 -1.1528 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -3.0181 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -2.4593 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4423 0.9644 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7463 0.6404 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8261 1.4510 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1468 1.0692 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5616 1.7009 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0734 0.8378 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9221 -4.4617 1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 -3.9763 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8901 2.0971 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4019 1.2340 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8103 1.8636 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5443 0.9243 2.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1561 0.2102 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6588 2.7113 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 1.6022 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 -0.1459 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 -1.0625 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1596 1.6474 3.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9220 2.4498 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0619 2.2756 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 2.4355 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 -0.3524 -3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 0.4955 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 -2.7366 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0532 2.4605 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7725 0.3472 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0672 -5.5298 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 -3.9430 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -4.0908 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2804 -3.3376 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 -4.7205 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 -4.4985 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2157 2.5888 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1186 1.0521 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8447 2.1721 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 0.8632 3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 1.1946 3.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 -0.0498 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 43 1 0 0 0 0
4 13 1 0 0 0 0
4 44 1 0 0 0 0
5 14 1 0 0 0 0
5 45 1 0 0 0 0
6 17 1 0 0 0 0
6 46 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 22 1 0 0 0 0
8 30 1 0 0 0 0
9 23 1 0 0 0 0
9 31 1 0 0 0 0
10 24 2 0 0 0 0
11 28 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 32 2 0 0 0 0
29 33 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 34 1 0 0 0 0
32 56 1 0 0 0 0
33 34 2 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8-dimethoxy-2-(2-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C24H26O11/c1-30-13-7-5-4-6-11(13)14-8-12(26)18-15(9-16(31-2)22(32-3)23(18)33-14)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3/t17-,19-,20+,21-,24-/m1/s1
4.3 InChlKey
KJWPVIVMWLREST-UKMCQSRUSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC)OC
4.5 lsomeric SMILES
COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
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
