3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.2086 -2.8146 0.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 -1.0405 -0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0696 -3.2356 -0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 -5.1748 -1.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8798 -2.1159 1.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7298 1.9297 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 -2.0518 -0.6197 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8366 -1.7593 -0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4057 2.6325 0.4916 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2922 3.7708 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 3.5508 -2.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2293 2.6608 2.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 -2.9492 -0.5062 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8967 -4.2108 -0.1267 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3670 -1.8058 0.4627 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4050 -3.8847 0.0317 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8602 -1.5931 0.5969 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3893 -5.0793 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7495 -0.2345 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 1.0855 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -0.8564 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2357 0.0422 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6449 1.7871 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 1.3944 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 -0.4473 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 2.2675 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 1.8963 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1779 2.3445 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 0.4279 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3647 1.7826 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4029 3.0104 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 2.5621 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 3.1191 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4629 2.9894 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 -2.6494 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3030 -4.6380 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 -0.8964 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0238 -3.6038 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6896 -0.9156 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 -5.3876 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 -5.9334 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4447 -4.8116 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3189 -3.4562 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 -4.8179 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 -1.3419 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 3.3234 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 1.4691 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 2.2609 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6302 0.0571 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7999 -1.8877 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2375 2.1299 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2978 3.3771 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7131 2.2143 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4407 2.5422 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3330 3.6482 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5569 2.2065 0.5743 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 43 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 21 2 0 0 0 0
8 25 1 0 0 0 0
8 50 1 0 0 0 0
9 30 1 0 0 0 0
9 51 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 31 1 0 0 0 0
11 52 1 0 0 0 0
12 32 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 32 1 0 0 0 0
27 47 1 0 0 0 0
28 31 2 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1
4.3 InChlKey
NAQNISJXKDSYJD-DHWIRCOFSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O
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
