3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
0.5597 2.8036 0.5638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1882 -0.4725 -0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 0.7174 0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2244 4.6585 -1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 6.7364 -0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6702 3.3096 1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7106 -1.2782 2.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8007 -3.9023 1.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 5.7788 -0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5980 -3.6716 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7278 -0.1765 -1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2774 -1.3139 0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0138 1.7646 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2538 -0.8029 -0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 3.0000 -0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1504 4.4581 -0.2157 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0036 5.4062 -0.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5238 -1.5315 0.8673 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5053 -2.6607 1.1814 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2586 -0.2404 0.5068 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2589 5.0646 0.2248 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5825 -2.7737 0.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2068 -1.4065 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7838 2.0403 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5712 3.5698 0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2016 -1.4730 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4982 2.2780 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9885 0.9847 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 2.5219 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8357 -0.0648 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7015 1.4740 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1873 0.1806 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0583 -0.9448 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0934 -2.3751 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4088 -2.2675 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 -3.6728 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 -4.3897 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 -4.1815 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 -5.6155 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 -5.4073 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -6.1243 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 2.7250 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5274 4.6919 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 5.3964 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8454 -1.8258 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 -2.5239 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 0.1440 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 5.3873 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 -3.1960 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7363 -1.0201 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 2.2555 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6765 2.1422 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 3.2959 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7063 -1.7902 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0280 -2.1554 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 4.4401 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5855 6.7819 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 -1.0137 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 -4.0409 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 5.5034 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0007 -3.2992 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3545 -0.2411 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9412 0.7761 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2427 3.5323 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0296 -3.1150 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5034 0.9639 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8712 -4.0074 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 -3.6360 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7021 -6.1732 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 -5.8032 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5525 -7.0784 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 56 1 0 0 0 0
5 17 1 0 0 0 0
5 57 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 18 1 0 0 0 0
7 58 1 0 0 0 0
8 19 1 0 0 0 0
8 59 1 0 0 0 0
9 21 1 0 0 0 0
9 60 1 0 0 0 0
10 22 1 0 0 0 0
10 61 1 0 0 0 0
11 26 1 0 0 0 0
11 62 1 0 0 0 0
12 30 1 0 0 0 0
12 34 1 0 0 0 0
13 31 1 0 0 0 0
13 66 1 0 0 0 0
14 33 2 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 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 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 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
24 52 1 0 0 0 0
25 53 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
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 63 1 0 0 0 0
29 31 1 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 65 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
38 68 1 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O14/c28-9-17-20(31)22(33)24(35)26(40-17)37-10-18-21(32)23(34)25(36)27(41-18)38-12-6-13(29)19-14(30)8-15(39-16(19)7-12)11-4-2-1-3-5-11/h1-8,17-18,20-29,31-36H,9-10H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
4.3 InChlKey
XGMGGAPZYUWNMO-IPOZFMEPSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=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)CO)O)O)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
