3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.2915 1.0512 -0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 1.0081 1.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 -1.7699 1.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 -1.9110 1.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3398 -0.9646 1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 -4.0596 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2507 -0.6834 1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5382 2.9344 -1.6139 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9436 0.5871 -1.3324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 -1.1151 0.4355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4996 0.3490 0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1376 -1.9588 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4684 -1.0892 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9700 0.4124 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 -0.0167 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6465 0.9807 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 -3.1778 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9586 -0.1677 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3174 1.0491 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 -0.0148 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7516 2.3687 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 1.9655 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4271 0.9824 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2948 -0.1111 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 1.9679 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 1.1059 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 -3.2582 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6423 0.5258 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 3.0096 2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 -1.3718 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 -2.3200 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 -2.6944 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 -0.6268 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 1.5121 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8043 2.4771 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 2.9214 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 2.7349 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5096 0.9884 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 1.6047 -2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2745 -3.3058 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 -4.1610 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 -2.3883 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4604 2.9415 3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1876 2.4898 3.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8757 4.0628 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 -1.6218 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8272 -1.0801 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9417 3.5324 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9940 1.0643 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 13 2 0 0 0 0
5 20 1 0 0 0 0
5 46 1 0 0 0 0
6 17 2 0 0 0 0
7 24 1 0 0 0 0
7 47 1 0 0 0 0
8 25 1 0 0 0 0
8 48 1 0 0 0 0
9 28 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 22 2 0 0 0 0
17 27 1 0 0 0 0
18 24 1 0 0 0 0
18 33 1 0 0 0 0
19 26 2 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
21 29 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 28 2 0 0 0 0
26 28 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-2-ethoxy-3,5,7-trihydroxy-3-(2-oxopropyl)chromen-4-one
4.2 InChl
InChI=1S/C20H20O9/c1-3-28-20(11-4-5-13(23)14(24)6-11)19(27,9-10(2)21)18(26)17-15(25)7-12(22)8-16(17)29-20/h4-8,22-25,27H,3,9H2,1-2H3
4.3 InChlKey
MKRMEFNBLYQLBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1(C(C(=O)C2=C(C=C(C=C2O1)O)O)(CC(=O)C)O)C3=CC(=C(C=C3)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
