3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-4.0536 -0.5970 0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3696 1.6360 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8300 0.5634 -0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8994 -2.1223 -1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 1.2260 1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1351 -3.1844 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 1.0261 -1.5053 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6909 0.4019 2.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6347 -2.4648 0.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4495 1.7465 -1.4883 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4531 0.2146 -0.9915 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2555 -1.2208 -0.4976 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5966 1.1903 -0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7606 -1.5624 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1414 0.7232 -0.1826 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5277 -2.9299 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0294 1.3747 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 1.3267 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 1.1577 1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 1.0605 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6988 0.8437 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 0.8919 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1445 0.5683 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 0.5199 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 0.7475 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3313 0.2160 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8069 -0.9946 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2190 1.1370 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1703 -1.2841 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5825 0.8473 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0581 -0.3633 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0402 -2.6958 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1938 0.2780 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7329 -1.3470 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6903 2.2110 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -1.5766 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7724 0.7172 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0209 -3.7252 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8871 -2.9455 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9253 1.4805 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4830 -2.0264 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 0.3910 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 -4.0563 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6698 1.5115 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 1.1943 2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 0.7261 3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6278 0.7302 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 -1.7228 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8556 2.0855 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1281 -0.5297 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9504 2.5262 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3788 -2.7371 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6047 -1.9676 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2328 -3.6809 0.9578 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 40 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 13 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 23 2 0 0 0 0
9 29 1 0 0 0 0
9 32 1 0 0 0 0
10 30 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 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 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
31 50 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-hydroxy-5-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O10/c1-29-13-5-10(4-11(24)6-13)15-9-30-16-7-12(2-3-14(16)18(15)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
4.3 InChlKey
MMZAWANLDLVWNL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(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
