3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
1.9887 -2.5664 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 -1.8844 1.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6218 0.2837 1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0291 -0.9600 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7388 0.5505 2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4111 -3.3021 -2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0926 -4.5926 -0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 -0.4273 2.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8748 0.2832 -0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4651 2.7348 -0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 2.3137 -1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 3.9824 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 -0.2271 0.7295 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1200 -1.4252 -0.0463 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3843 -0.6261 1.6057 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9919 -2.1867 -0.7311 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3613 -1.4412 0.8141 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4770 -3.4950 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 -2.0490 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 -1.3170 1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 -2.9567 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4587 -2.4004 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 -1.4928 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 -3.1324 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8247 -2.5894 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1432 -1.6503 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1233 -0.1800 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 0.7184 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9403 0.2803 3.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6815 1.9213 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2054 2.0456 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6898 3.0857 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2488 3.3170 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 2.7006 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1847 4.1547 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0454 2.9219 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 4.3761 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 3.7596 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 1.4728 -2.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 0.5778 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6826 -2.0787 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 -1.1861 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 -1.6300 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9022 -0.8097 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8723 -0.4086 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 -1.7357 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 1.0346 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 -3.5507 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7445 -4.1504 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1255 -0.9559 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -3.8438 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5725 -2.4532 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9437 -3.6280 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4354 -1.8208 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1416 -1.8687 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 0.1193 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 1.0692 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6844 -0.3963 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 0.9444 3.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 0.9191 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 1.2559 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 3.8375 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3173 2.0792 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5262 4.6423 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8728 5.0303 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9196 4.5852 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 1.0524 -3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 0.6266 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 2.0446 -3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 45 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 15 1 0 0 0 0
5 47 1 0 0 0 0
6 18 1 0 0 0 0
6 49 1 0 0 0 0
7 18 2 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
9 27 2 0 0 0 0
10 30 2 0 0 0 0
11 36 1 0 0 0 0
11 39 1 0 0 0 0
12 38 1 0 0 0 0
12 66 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 50 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
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 63 1 0 0 0 0
35 37 2 0 0 0 0
35 64 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 65 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohept-6-enyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C27H30O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3,5-7,9-12,22-25,27,30-33H,4,8,13H2,1-2H3,(H,34,35)/b7-3+/t22-,23-,24+,25-,27+/m0/s1
4.3 InChlKey
SONVQAIDTCRXLU-YJYJCBIMSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)CCC(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=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
