3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
1.6046 1.6240 0.1049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3918 0.1829 2.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 0.9666 -2.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2326 3.3288 2.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2413 2.2425 1.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5803 4.0713 -0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2076 1.7884 -0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3909 0.2471 -3.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 -0.8928 0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1138 -1.1982 2.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 -4.7734 -0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 -4.5238 -1.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7041 1.8439 -1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 1.4092 0.9278 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7291 0.3098 1.9719 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0892 2.7386 1.5993 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0063 2.5371 2.6461 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2312 2.0634 -1.1984 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3002 2.9938 -1.7885 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6788 1.3770 3.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5906 2.2431 -2.1235 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9547 -1.0476 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 1.0476 -3.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1531 0.1929 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 -1.6144 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 -1.7335 1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1955 -2.8623 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 -2.9830 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 -3.5523 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 -3.4357 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 -1.4344 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0699 -2.6218 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3551 -0.5739 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2998 -1.9682 2.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6073 -1.0446 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 0.7096 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7327 -0.2318 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 1.5224 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6057 1.0517 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 1.1480 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6025 0.5938 2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 3.4506 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 3.4446 3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 2.6463 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 3.4205 -2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 1.6154 4.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5376 1.1573 4.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3191 2.8953 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 1.4261 -3.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 -0.6131 -3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 -0.3000 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9527 4.1761 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 2.9905 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 4.6355 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3587 2.5684 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 -3.5652 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1223 -0.4886 -3.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8545 -3.0195 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9569 -1.3921 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 -2.9154 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 -2.1084 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 -5.0672 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7259 -2.0401 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 1.0909 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7055 -0.6036 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2410 2.5201 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 2.6957 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 52 1 0 0 0 0
5 17 1 0 0 0 0
5 53 1 0 0 0 0
6 19 1 0 0 0 0
6 54 1 0 0 0 0
7 21 1 0 0 0 0
7 55 1 0 0 0 0
8 23 1 0 0 0 0
8 57 1 0 0 0 0
9 25 1 0 0 0 0
9 31 1 0 0 0 0
10 26 1 0 0 0 0
10 34 1 0 0 0 0
11 29 1 0 0 0 0
11 62 1 0 0 0 0
12 30 2 0 0 0 0
13 39 1 0 0 0 0
13 67 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 22 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 46 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 25 1 0 0 0 0
22 26 2 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 56 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 37 1 0 0 0 0
35 63 1 0 0 0 0
36 38 2 0 0 0 0
36 64 1 0 0 0 0
37 39 2 0 0 0 0
37 65 1 0 0 0 0
38 39 1 0 0 0 0
38 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C26H28O13/c1-35-17-7-13(29)18-12(28)6-16(10-2-4-11(27)5-3-10)38-23(18)19(17)24-25(21(33)15(31)8-36-24)39-26-22(34)20(32)14(30)9-37-26/h2-7,14-15,20-22,24-27,29-34H,8-9H2,1H3/t14-,15-,20-,21+,22-,24-,25+,26-/m0/s1
4.3 InChlKey
RIXCWIXCRFKZGU-UXCHJVPESA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)[C@H]4[C@@H]([C@@H]([C@H](CO4)O)O)O[C@H]5[C@H]([C@H]([C@H](CO5)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
