3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
3.5505 -0.6749 0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5986 1.6035 -0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4957 -1.1659 -0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7704 -3.4670 -0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0256 0.6351 0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 -2.7455 1.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3147 2.7930 2.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 1.6163 -2.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 3.5377 0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8412 -3.2147 1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6375 -2.9938 -0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0782 -1.1090 -0.8638 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4443 -2.1704 0.0392 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5723 0.2869 -0.5005 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9178 -2.0105 0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0441 0.2995 -0.4968 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2723 -2.9528 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 1.8001 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4724 1.6062 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 2.1982 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 2.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2581 2.4025 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 1.8105 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 1.2649 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9558 2.4231 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2363 1.3379 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1416 0.1829 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0772 -0.9973 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0431 0.2937 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9142 -2.0668 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8801 -0.7759 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8157 -1.9561 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 -1.3312 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8629 -2.0977 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9788 1.0443 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -2.2281 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 0.0569 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6255 -2.7368 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 -4.0006 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8712 -0.4763 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4008 -3.5495 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5293 0.1051 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 -3.3509 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 1.3143 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2399 2.3491 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 1.2894 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 0.3200 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0447 1.3544 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 2.2828 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 2.8853 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 1.3404 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3721 -1.0825 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1009 1.2073 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5771 -0.6764 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1630 -3.1097 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1909 -2.7365 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 22 1 0 0 0 0
7 50 1 0 0 0 0
8 23 1 0 0 0 0
8 51 1 0 0 0 0
9 25 2 0 0 0 0
10 30 1 0 0 0 0
10 55 1 0 0 0 0
11 32 1 0 0 0 0
11 56 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
4.2 InChl
InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1,3,5-7,16,18-23,25-30H,2,4,8H2
4.3 InChlKey
XJHMLSKQZFKMLL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)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
