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
4.2651 0.2272 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 -2.1383 -0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8237 -3.6622 -1.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1863 -2.8850 0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5594 1.2169 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 0.0530 1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 1.5763 -1.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6522 3.7745 -1.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6097 2.7612 1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7931 -3.3298 -0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0445 -1.9558 -0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 -1.5790 -0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8465 -2.6001 -0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9380 -0.2876 0.3208 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2368 -1.9657 -0.1770 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2650 -0.6766 0.6461 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9728 0.7961 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6110 0.0328 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7256 0.9157 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3310 1.6766 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 1.9131 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 2.6742 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 2.7923 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4643 2.0379 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 1.2706 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 0.8660 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 0.1097 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7823 -1.2723 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9661 0.8071 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8580 -1.9726 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0417 0.1067 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9877 -1.2831 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 -1.3780 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 -3.0596 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7816 -0.4815 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5218 -1.7662 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0741 -0.8827 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8320 0.3195 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4281 -0.5895 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -2.3219 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 -4.0407 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -3.0603 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 3.3594 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8280 1.7598 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1443 1.9146 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3021 0.3770 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5045 0.2641 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9562 0.7200 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 0.2565 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0557 1.7546 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 3.7705 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 -1.8122 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0167 1.8895 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9154 0.6564 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6215 -3.6471 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7341 -1.3164 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 40 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 18 1 0 0 0 0
5 44 1 0 0 0 0
6 19 1 0 0 0 0
6 47 1 0 0 0 0
7 20 1 0 0 0 0
7 48 1 0 0 0 0
8 23 1 0 0 0 0
8 51 1 0 0 0 0
9 24 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 17 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
26 50 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-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
4.2 InChl
InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1
4.3 InChlKey
VCPUQYKWJRESOC-VJXVFPJBSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1CCC(=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)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
