3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
3.1808 0.7920 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7026 0.0428 -1.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 2.5619 -1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1166 -1.8676 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7823 0.4125 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 3.6339 0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9504 0.4008 -1.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8646 -3.3896 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 5.2077 1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8388 5.7393 -0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 4.5146 -1.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 -1.4260 3.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -0.6179 -0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 -4.0485 -2.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -4.5144 -1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1431 1.6931 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1132 0.6802 2.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 1.8820 -0.4843 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5353 0.7687 -0.3420 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4220 0.1850 0.7564 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1705 -1.3146 0.9220 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5930 3.1096 0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2815 -2.0397 -0.4198 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3943 -1.3512 -1.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6183 4.2119 0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0024 1.4636 -0.6443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2155 3.6485 -0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5828 -1.9488 -2.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6787 4.6499 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 -0.5139 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 -1.8587 3.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 -0.1244 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1359 -1.8351 -1.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8304 -2.4663 3.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 -1.0596 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 -2.7726 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0989 -2.3785 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 -3.3432 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 -1.5270 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4314 -2.8196 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7051 -0.9461 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3633 0.1114 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1922 -1.4544 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5087 0.6607 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3374 -0.9049 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9958 0.1525 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8669 2.1020 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9064 1.7712 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2533 0.6952 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1515 -1.4765 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 2.8319 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3280 -2.0619 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3362 -1.4651 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 4.7022 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6401 1.1194 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2551 3.3354 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 -1.8307 -3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9518 -1.4259 -3.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3256 -3.0119 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9223 1.3743 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0638 3.9251 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 -3.3828 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 4.7883 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4704 0.8949 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 6.4102 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 -2.1329 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7481 -1.8817 3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5266 -2.4572 5.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9972 -3.5023 3.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2563 -3.5094 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4242 -4.6079 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9868 0.5083 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6903 -2.2749 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7054 -1.3096 3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6654 1.9115 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3005 0.2034 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 21 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 60 1 0 0 0 0
6 22 1 0 0 0 0
6 61 1 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
8 23 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 29 1 0 0 0 0
10 65 1 0 0 0 0
11 29 2 0 0 0 0
12 31 2 0 0 0 0
13 35 1 0 0 0 0
13 39 1 0 0 0 0
14 36 1 0 0 0 0
14 71 1 0 0 0 0
15 38 2 0 0 0 0
16 44 1 0 0 0 0
16 75 1 0 0 0 0
17 46 1 0 0 0 0
17 76 1 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 28 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 34 1 0 0 0 0
32 35 2 0 0 0 0
32 64 1 0 0 0 0
33 36 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 40 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 70 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
42 72 1 0 0 0 0
43 45 2 0 0 0 0
43 73 1 0 0 0 0
44 46 2 0 0 0 0
45 46 1 0 0 0 0
45 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C29H30O17/c1-9-20(35)24(42-10(2)30)23(38)28(41-9)46-26-22(37)21(36)25(27(39)40)45-29(26)43-12-6-15(33)19-16(34)8-17(44-18(19)7-12)11-3-4-13(31)14(32)5-11/h3-9,20-26,28-29,31-33,35-38H,1-2H3,(H,39,40)/t9-,20-,21-,22-,23+,24+,25-,26+,28-,29+/m0/s1
4.3 InChlKey
AKKVGSBMNDOALT-DTFJXKMKSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C(=O)O)O)O)O)OC(=O)C)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
