3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
3.1337 1.0044 -1.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 -0.3875 0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8867 0.9391 0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7108 2.5357 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6497 0.5108 1.5766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 0.8034 2.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9327 0.2465 -3.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6926 1.0905 -2.6009 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4649 0.2379 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0395 -2.2316 -0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 0.4569 3.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5184 -0.8200 -0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2695 2.7426 1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4242 3.9014 0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4770 1.1324 -2.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1432 -4.5151 -1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 -5.5920 0.7729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1862 0.6518 -0.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6581 1.9237 0.5289 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0352 -0.1319 -0.7859 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4193 0.4524 -0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4832 1.6049 1.4533 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3680 0.8701 -1.9851 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8059 0.4462 -1.6850 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2166 0.8470 -0.2680 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1625 0.4031 0.7491 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5771 0.8124 0.6894 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5069 -1.4792 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4926 0.8939 2.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8540 0.4313 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3285 -0.7125 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6490 1.6734 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9169 1.5501 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 -1.9907 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2863 0.3041 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7398 2.6619 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 0.1613 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2093 -2.6604 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3067 -2.5311 1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9368 2.5167 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3082 1.2690 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5215 -3.8705 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 -3.7413 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 -4.4109 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 0.0339 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3499 2.6408 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6164 0.4329 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 -0.6413 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 2.5175 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3131 1.9526 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9371 -0.6312 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3608 1.9333 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0828 -0.6921 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 1.4298 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -2.0384 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 -1.3621 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5164 1.9882 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4516 0.4993 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3469 3.3334 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0983 -0.0985 2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9680 -0.7168 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5863 2.0517 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3440 -0.7267 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3226 -3.0883 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7008 0.7844 3.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 -0.8097 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 -2.2391 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6099 -2.0285 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5783 3.3813 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 -4.1517 2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5772 3.8820 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9204 1.9971 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4267 -3.9923 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4406 -5.8092 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 59 1 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 22 1 0 0 0 0
6 60 1 0 0 0 0
7 23 1 0 0 0 0
7 61 1 0 0 0 0
8 24 1 0 0 0 0
8 62 1 0 0 0 0
9 25 1 0 0 0 0
9 63 1 0 0 0 0
10 28 1 0 0 0 0
10 64 1 0 0 0 0
11 29 1 0 0 0 0
11 65 1 0 0 0 0
12 31 1 0 0 0 0
12 35 1 0 0 0 0
13 32 2 0 0 0 0
14 36 1 0 0 0 0
14 71 1 0 0 0 0
15 41 1 0 0 0 0
15 72 1 0 0 0 0
16 42 1 0 0 0 0
16 73 1 0 0 0 0
17 44 1 0 0 0 0
17 74 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 28 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 27 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 54 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
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
35 37 2 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
37 66 1 0 0 0 0
38 42 1 0 0 0 0
38 67 1 0 0 0 0
39 43 2 0 0 0 0
39 68 1 0 0 0 0
40 41 2 0 0 0 0
40 69 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2/t14-,15-,17-,19+,20-,21-,22+,24-,26+,27+/m1/s1
4.3 InChlKey
UTECWQIXBMWRRR-CUCOVTDMSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)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
