3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
1.8258 2.1909 0.3573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 0.0987 1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7971 1.1561 -0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6680 3.3788 -1.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9067 1.0048 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 4.4534 -0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 -1.8617 -0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 1.7619 1.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3961 2.2916 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 1.4221 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9528 -1.0603 -1.0873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -5.2903 -0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 1.2753 -0.4906 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0300 2.7574 -0.5318 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5776 0.5285 0.5510 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5096 2.9168 -0.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0910 0.7871 0.3083 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0869 4.3783 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 -0.2809 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1264 -1.4630 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 0.6724 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 0.2376 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 -1.0124 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9348 -2.4658 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4488 1.0621 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6408 -1.4466 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6692 0.6254 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7652 -0.6263 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7011 -2.4466 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 -3.4347 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -3.3955 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 -4.3836 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 -4.3641 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0070 2.3228 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8055 -1.7901 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2584 0.8209 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3858 3.2592 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8109 -0.5416 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1674 2.5405 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 0.4244 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 4.7831 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 4.9923 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2973 1.5298 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6253 3.3732 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3369 0.5330 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 5.3905 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 -2.4211 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 -1.7030 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5847 -3.4628 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 -3.3757 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3541 -5.1329 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 2.4827 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9165 2.8894 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 3.0255 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1535 1.7734 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0853 -1.1772 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7132 -2.0587 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3141 -2.7090 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9496 -5.8807 0.2368 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 18 1 0 0 0 0
6 46 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 52 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 35 1 0 0 0 0
12 33 1 0 0 0 0
12 59 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 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 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
31 50 1 0 0 0 0
32 33 1 0 0 0 0
32 51 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
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C23H24O12/c1-31-12-7-11-14(16(27)21(12)32-2)17(28)22(20(33-11)9-3-5-10(25)6-4-9)35-23-19(30)18(29)15(26)13(8-24)34-23/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3
4.3 InChlKey
FFRYQAOUWMJQCX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O)OC
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
