3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-3.2214 0.7093 -0.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 0.1331 1.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4297 2.7660 0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4147 1.9915 -1.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0385 0.7511 2.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8749 0.1554 -3.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 -0.9827 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3303 -4.3307 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2748 -3.5666 -0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5563 1.9132 1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5612 -0.2222 -2.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8703 1.8344 1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7439 1.6172 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2806 1.9259 -0.9748 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5584 1.2957 1.3592 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3231 0.8445 -1.4809 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6239 0.2721 0.7145 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7560 1.1902 -2.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 -0.7514 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2042 -0.3654 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8894 -2.0878 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 -1.3057 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9504 -3.0306 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 -2.6410 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2152 1.0357 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4404 0.3355 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6294 1.3313 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8605 0.5731 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3629 0.2865 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7030 1.0932 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6902 -4.6457 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3935 -3.7759 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0479 1.3269 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7078 0.5201 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5503 1.0403 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 0.7151 -3.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2339 2.0484 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 0.7998 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 2.9088 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0089 2.2104 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 -0.1268 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -0.6911 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5474 1.2849 -3.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1804 2.1210 -2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8006 3.5070 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8455 1.1197 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5298 -0.0633 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5213 0.3986 -4.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 -2.3526 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 2.3581 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 1.3167 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8171 -5.7185 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 -4.1282 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 -4.4723 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4485 -4.1383 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 -2.8524 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 -4.5337 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1056 0.2982 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5835 1.1970 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 0.1583 -3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 1.2952 -3.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 1.3872 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7356 1.1082 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3271 2.7955 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7416 2.4547 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 45 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 15 1 0 0 0 0
5 47 1 0 0 0 0
6 18 1 0 0 0 0
6 48 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 31 1 0 0 0 0
9 24 1 0 0 0 0
9 32 1 0 0 0 0
10 25 2 0 0 0 0
11 29 1 0 0 0 0
11 36 1 0 0 0 0
12 33 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 34 1 0 0 0 0
30 33 2 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 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
2-(2,5-dimethoxyphenyl)-7,8-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C25H28O12/c1-31-11-5-6-14(32-2)12(7-11)15-8-13(27)19-16(9-17(33-3)23(34-4)24(19)35-15)36-25-22(30)21(29)20(28)18(10-26)37-25/h5-9,18,20-22,25-26,28-30H,10H2,1-4H3/t18-,20-,21+,22-,25-/m1/s1
4.3 InChlKey
DQPWNQUJEGIJPF-ZOINAQCCSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)OC)C2=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(=C(C=C1)OC)C2=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
