3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-3.6197 -0.9918 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 1.1085 -0.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6944 -0.3276 -0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 -2.4126 -0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8444 1.9020 -0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6535 -3.1817 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0304 3.0599 0.7097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 -0.9268 -1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 1.8799 0.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6375 -0.7754 0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3887 -0.3499 0.3912 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8689 -1.7867 0.4681 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4617 0.5363 -0.4409 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4036 -1.7893 0.9201 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0085 0.3814 0.0132 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8019 -3.1894 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8401 1.0988 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 2.0790 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 0.0984 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 0.0801 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 1.0595 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 2.0631 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 1.0224 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1064 -0.0986 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 -0.9632 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 -0.2756 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 4.0239 1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4128 -0.2733 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -0.4451 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7851 -0.4405 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 -0.6124 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2989 -0.6101 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0950 -0.9434 1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4765 0.0648 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4900 -2.3697 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5648 0.3100 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3217 -1.3528 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8726 0.8092 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4997 -3.5084 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5056 -3.9156 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2596 -0.9042 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3450 -1.9963 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7559 2.1285 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 -4.0831 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4960 -0.6625 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 2.8012 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8373 -1.8209 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1258 4.7260 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9185 3.5643 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 4.6084 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0329 -0.1372 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 -0.4542 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4491 -0.4369 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7718 -0.7403 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8919 -0.0558 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6928 -1.8570 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1829 -1.0600 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 12 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 16 1 0 0 0 0
6 44 1 0 0 0 0
7 18 1 0 0 0 0
7 27 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 23 2 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
4.3 InChlKey
YLYJXNTZVUEFJZ-YDXQKAQTSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)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
