3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.8762 1.2713 0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 0.3017 -1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 4.7191 -1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 4.7230 1.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 2.8659 -2.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 0.9865 3.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5023 -4.2150 0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3281 -1.7218 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 -2.4090 -2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8578 -0.2159 1.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9936 3.8548 -0.7239 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0483 3.5477 0.4378 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4089 2.5763 -1.4520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6144 2.4308 1.3179 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8720 1.5017 -0.4684 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3644 2.0262 2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 -0.7858 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7723 -1.9586 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7159 -0.7023 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -3.0556 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1621 -1.7993 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 -2.0422 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4133 -2.9759 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7505 -1.6435 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 -1.6783 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2166 -1.2933 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 -1.2653 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 -0.9676 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 -0.9014 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4960 -0.6036 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6584 -0.5707 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 4.4057 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 3.2657 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5822 2.2048 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5517 2.7435 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 1.8227 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 1.6458 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5902 2.8609 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 5.5140 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7373 4.9764 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2335 3.1991 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 0.2516 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 0.2001 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7623 -3.8303 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 -1.3136 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 -4.8595 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4831 -2.5695 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9501 -1.9940 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 -1.5343 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1554 -0.9873 -2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 -0.8814 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3193 -0.3479 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4802 -0.0202 0.2976 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 39 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 13 1 0 0 0 0
5 41 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 20 1 0 0 0 0
7 46 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 22 2 0 0 0 0
10 31 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 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 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
WQCWELFQKXIPCN-JSYAWONVSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
