3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
3.1476 0.6234 -0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 -1.6504 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1702 0.6987 0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6819 3.1736 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4783 -1.4698 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6256 2.8644 -0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 -2.4067 -2.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1843 -1.3555 2.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1630 -3.0225 -0.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7799 0.8052 0.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1843 1.9110 -0.2580 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0955 -0.5361 0.3499 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6565 1.9108 -0.1671 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5733 -0.3985 0.3773 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0341 2.9286 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 -1.7261 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 -1.5005 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 -2.0301 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1385 -1.8830 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 -2.1085 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 -1.5790 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 -0.7356 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5943 -1.9647 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7718 -0.6646 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5644 0.5561 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4611 0.4937 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4017 1.7484 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1949 1.6236 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1356 2.8783 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0321 2.8159 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7238 1.0717 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 1.7739 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4255 -0.9538 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3218 2.1497 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 -0.1580 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 2.6940 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 3.9466 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2531 0.4453 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3906 3.3111 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1940 -1.1173 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 3.5159 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4151 -1.2819 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5668 -2.2051 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6164 -0.7767 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 0.1662 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 -1.5656 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 -0.6639 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 -2.4162 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 -1.1569 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5953 -0.4290 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7049 1.8098 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8927 1.5752 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0085 3.8068 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6033 3.6957 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 11 1 0 0 0 0
4 39 1 0 0 0 0
5 12 1 0 0 0 0
5 40 1 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
7 20 1 0 0 0 0
7 48 1 0 0 0 0
8 21 1 0 0 0 0
8 49 1 0 0 0 0
9 23 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 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 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenylpropan-1-one
4.2 InChl
InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-8-14(24)17(15(25)9-12)13(23)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-22,24-28H,6-7,10H2/t16-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
PDEJQNUGODFPTR-QNDFHXLGSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
