3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
4.4648 0.8279 0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 -1.3255 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2268 -0.7411 -1.7637 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0145 2.1529 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6490 -2.1140 0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8934 2.9584 -0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 -0.2429 -1.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1067 -1.3966 1.7415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5845 1.8952 0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3201 2.1557 0.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9301 0.0667 -0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7670 -0.0486 -0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2828 1.4046 -0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3153 -0.7327 0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7778 1.4908 -0.3424 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8142 -0.5595 0.9014 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2968 2.9323 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 -1.2546 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 -0.7843 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0891 -1.6530 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 -0.7128 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 -1.1108 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 -1.5829 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 -1.0299 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3368 -0.4955 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 -0.3253 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6422 -0.1523 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 0.8606 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6131 -1.3750 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7584 0.9968 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0008 -1.2387 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5735 -0.0528 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6021 2.2402 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6897 -1.0533 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 -0.1060 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4673 1.8578 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8535 -0.2680 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2146 1.0051 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 -0.9266 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 3.5668 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 3.3462 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5383 -0.2871 -2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9555 2.0999 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6060 -2.1834 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6095 3.8847 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 -0.4775 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 -2.0399 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 -1.9021 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 0.2512 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -2.3062 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5704 -2.0951 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 2.6468 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0053 3.2350 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3499 1.4936 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6912 2.1018 2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7470 -0.7837 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5290 -1.9316 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5078 -1.2645 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 17 1 0 0 0 0
6 45 1 0 0 0 0
7 21 1 0 0 0 0
7 27 1 0 0 0 0
8 24 2 0 0 0 0
9 28 1 0 0 0 0
9 52 1 0 0 0 0
10 30 1 0 0 0 0
10 33 1 0 0 0 0
11 32 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 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 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-hydroxy-3,4-dimethoxyphenyl)-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C23H24O11/c1-30-14-6-5-11(18(26)22(14)31-2)13-9-32-15-7-10(3-4-12(15)17(13)25)33-23-21(29)20(28)19(27)16(8-24)34-23/h3-7,9,16,19-21,23-24,26-29H,8H2,1-2H3/t16-,19+,20-,21-,23+/m0/s1
4.3 InChlKey
LQEMSOXERJRDFG-DYTUJVSPSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)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
