3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
1.0847 -1.8070 0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 -5.1152 -0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 0.0238 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3446 -4.3047 0.8261 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 -1.3879 0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4268 -2.5095 -0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 2.8049 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9680 -1.7553 -2.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1447 -3.9449 0.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0254 -0.0985 2.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 0.7769 3.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2927 1.7625 -1.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1681 1.0806 -1.9584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8872 4.5226 0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 2.6893 -2.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 -3.9980 0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4073 -3.3883 0.2586 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9343 -2.9694 0.0366 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4971 -2.0495 0.9913 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3239 -1.1384 0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4693 -3.5184 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 0.9048 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0992 -1.7474 -1.7398 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6336 -1.7040 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -2.8629 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4694 1.8829 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 0.7724 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9919 -0.5361 -2.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -3.0307 -2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9414 1.7456 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7085 2.7153 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6815 2.0928 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 1.7033 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 0.8224 -1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6980 3.6506 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 2.0105 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 2.3750 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1517 2.6398 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 3.6116 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 2.2107 -2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0444 2.5752 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 2.4931 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 -4.3694 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 -3.2775 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 -2.6663 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5405 -2.2072 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 -0.8348 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5990 -3.7760 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6473 -4.4055 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0151 -4.7939 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1313 -4.4106 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6817 -1.2242 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4893 -1.7112 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 -0.7829 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2690 -0.5622 -3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9119 -0.5881 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 -3.9209 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7456 -3.1413 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2607 -3.0284 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4175 -0.9832 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 4.4083 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6734 1.7884 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9711 2.4509 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 2.6075 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6930 2.1433 -3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9884 2.7963 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 0.1716 3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8897 2.6465 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6657 4.3473 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8646 2.5956 -3.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 50 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 51 1 0 0 0 0
5 19 1 0 0 0 0
5 52 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 31 1 0 0 0 0
8 23 1 0 0 0 0
8 60 1 0 0 0 0
9 25 2 0 0 0 0
10 27 2 0 0 0 0
11 33 1 0 0 0 0
11 67 1 0 0 0 0
12 34 1 0 0 0 0
12 68 1 0 0 0 0
13 34 2 0 0 0 0
14 39 1 0 0 0 0
14 69 1 0 0 0 0
15 42 1 0 0 0 0
15 70 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
26 32 1 0 0 0 0
27 30 1 0 0 0 0
28 34 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 33 2 0 0 0 0
31 35 2 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
35 39 1 0 0 0 0
35 61 1 0 0 0 0
36 40 1 0 0 0 0
36 62 1 0 0 0 0
37 41 2 0 0 0 0
37 63 1 0 0 0 0
38 39 2 0 0 0 0
38 64 1 0 0 0 0
40 42 2 0 0 0 0
40 65 1 0 0 0 0
41 42 1 0 0 0 0
41 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
4.2 InChl
InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32)/t16-,20-,22+,23-,26+,27?/m1/s1
4.3 InChlKey
ZALWWUJLKFBCQF-ZKZRXTDRSA-N
4.4 Canonical SMILES
CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O)O
4.5 lsomeric SMILES
CC(CC(=O)O)(CC(=O)OC[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)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
