3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
4.5303 0.9813 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -0.4842 -1.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2171 -2.0383 0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1738 0.3782 2.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 -1.0662 -1.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5662 3.4576 1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1608 0.7411 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2757 2.0907 -1.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4613 -2.4677 -0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 -2.4784 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 -3.1111 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1197 0.5589 2.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3371 1.7166 0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0667 -1.2097 1.0961 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5127 0.2430 1.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1640 -1.3497 -0.1294 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3007 1.1846 1.2466 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0133 -0.3476 -0.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7276 2.6487 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 -0.2011 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 -1.2103 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 1.0993 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3828 -0.9091 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8421 0.3886 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0540 1.3959 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3487 -1.9526 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0736 -0.2353 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 -1.5248 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4525 0.2755 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 2.2937 -3.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1468 0.1772 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0635 0.8567 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4520 0.6602 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3687 1.3394 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0629 1.2413 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2243 -3.0943 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4235 -0.0481 3.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5366 -1.5507 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2397 0.5111 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7962 -2.3755 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6460 1.0096 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4151 -0.5630 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3364 2.8918 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2892 2.8879 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9060 -2.9509 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5395 0.1484 3.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 -0.1106 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 4.3841 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 2.4097 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 -3.0761 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 3.1105 -3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 2.5722 -3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9153 1.3923 -3.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6230 -0.2731 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 0.9381 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8330 1.7891 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9539 -3.8464 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 -3.6060 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 -2.3751 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5931 2.0826 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1040 -0.0480 4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5445 0.5360 3.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1792 -1.0949 3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 45 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 16 1 0 0 0 0
5 47 1 0 0 0 0
6 19 1 0 0 0 0
6 48 1 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 22 1 0 0 0 0
8 30 1 0 0 0 0
9 21 1 0 0 0 0
9 50 1 0 0 0 0
10 28 1 0 0 0 0
10 36 1 0 0 0 0
11 26 2 0 0 0 0
12 33 1 0 0 0 0
12 37 1 0 0 0 0
13 35 1 0 0 0 0
13 60 1 0 0 0 0
14 15 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 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 33 1 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C24H26O13/c1-32-11-6-9(4-5-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(33-2)22(17(15)28)37-24-20(31)19(30)16(27)14(8-25)36-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14?,16-,19+,20?,24+/m1/s1
4.3 InChlKey
FUCSPAVAKNCMBN-MEKVGDFYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)OC)O
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
