3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
2.7830 -1.6205 0.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 -2.3570 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6857 -3.6146 -0.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4447 -4.8201 -1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0652 -3.9579 -0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 0.2501 1.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2871 -1.0606 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 -0.9944 2.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2394 -0.9470 1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1459 -3.6391 0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5411 -5.5671 -1.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 -4.9890 -2.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0543 2.5106 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3075 4.8100 -0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 5.9752 -0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8686 2.6100 1.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2141 3.0277 -0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5059 -2.7444 -0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6620 -3.7489 -0.1440 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9840 -3.0738 -0.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1867 -1.7836 0.2794 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9423 -0.8982 0.2182 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9635 -1.6527 0.9713 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0849 -2.8523 0.6152 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1889 -3.3487 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3870 -2.0919 1.3154 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9463 -3.0471 0.2608 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9464 -4.1543 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3654 -4.9314 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4697 1.3910 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 1.3988 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2019 2.5447 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4219 2.5636 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 3.7113 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1549 3.7150 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 4.9295 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 3.6511 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0338 4.8200 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 3.4852 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 3.1211 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 3.6952 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1863 2.9668 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 3.5410 -1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8619 3.1767 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 -2.3829 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7365 -4.1835 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0385 -2.8836 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 -2.0054 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 -0.5599 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -0.9254 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 -3.4848 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 -3.6689 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9164 -4.2122 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4265 -2.5494 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 -2.4846 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 -4.8578 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 -4.4398 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0363 -4.1574 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0747 -0.8440 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3664 -1.6247 2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 -0.5006 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5552 -4.1368 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 0.5158 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2856 2.5320 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 -6.0816 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5880 5.7027 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 5.5547 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2770 2.9583 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 3.9749 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6659 3.7063 -2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2387 2.5047 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5066 3.2125 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 57 1 0 0 0 0
5 20 1 0 0 0 0
5 58 1 0 0 0 0
6 22 1 0 0 0 0
6 30 1 0 0 0 0
7 21 1 0 0 0 0
7 59 1 0 0 0 0
8 23 1 0 0 0 0
8 60 1 0 0 0 0
9 26 1 0 0 0 0
9 61 1 0 0 0 0
10 27 1 0 0 0 0
10 62 1 0 0 0 0
11 29 1 0 0 0 0
11 65 1 0 0 0 0
12 29 2 0 0 0 0
13 33 1 0 0 0 0
13 37 1 0 0 0 0
14 34 1 0 0 0 0
14 67 1 0 0 0 0
15 36 2 0 0 0 0
16 42 1 0 0 0 0
16 71 1 0 0 0 0
17 44 1 0 0 0 0
17 72 1 0 0 0 0
18 19 1 0 0 0 0
18 25 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 21 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 34 1 0 0 0 0
32 64 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 66 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 68 1 0 0 0 0
41 43 2 0 0 0 0
41 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
(2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C27H28O17/c28-10-2-1-8(3-11(10)29)14-6-13(31)17-12(30)4-9(5-15(17)42-14)41-27-23(37)19(33)18(32)16(43-27)7-40-26-22(36)20(34)21(35)24(44-26)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1
4.3 InChlKey
ZZOFZRGFOPYSSY-VQFZQRBBSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)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
