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
1.2639 1.9769 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2155 0.0827 -1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1697 2.7564 -0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0060 4.0084 1.3559 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 0.0618 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1133 3.2929 2.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3328 -1.9492 0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0794 1.6430 -1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 2.0704 -1.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9146 1.1127 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9482 -1.3464 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 -5.1215 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1202 2.1727 -0.2019 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2631 3.3054 0.3633 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2924 1.2415 -1.0878 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9788 2.7550 0.9880 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9927 0.8274 -0.3977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0530 3.8741 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 -0.3246 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1359 -1.4952 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 0.5669 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 0.0857 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 -1.1530 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9744 -2.4455 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5855 0.8540 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 -1.6326 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7717 0.3723 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7942 -0.8685 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 -2.3573 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2178 -3.4339 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8340 -3.2566 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 -4.3332 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -4.2446 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7423 0.9016 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 1.6128 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0275 4.0136 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 1.7235 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2052 2.1191 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 0.2009 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7443 4.5130 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 4.4967 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7663 3.2460 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5538 4.8519 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 -0.5224 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 2.7384 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6423 -2.6002 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 -1.6001 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5965 -3.5155 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 -3.1780 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4534 -5.1006 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 2.3015 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7749 -2.2171 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2007 1.1425 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6089 1.5638 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0962 -0.1338 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -4.9143 1.4153 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 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 51 1 0 0 0 0
10 27 1 0 0 0 0
10 34 1 0 0 0 0
11 28 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 56 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
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 33 2 0 0 0 0
31 49 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18-,22+/m1/s1
4.3 InChlKey
PMKDGKVUENNUGX-OOVDEOTFSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O
4.5 lsomeric SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)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
