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
-1.1183 1.0256 -0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0014 -0.3908 1.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 4.3638 1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6464 4.5694 -1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6059 1.7382 2.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 1.0673 -3.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -4.1961 -0.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 -1.6688 2.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6779 -3.6190 -1.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 3.2895 0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3875 3.4338 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4077 1.9565 1.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2945 2.1844 -1.3031 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2287 0.7908 0.3766 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1102 2.2555 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8224 -1.5515 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6408 -2.2840 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8428 -1.9999 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 -1.8150 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4796 -3.4647 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8127 -1.4974 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 -3.1807 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 -0.0369 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 -3.9131 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 0.2369 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7331 0.0792 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 0.6484 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9900 0.3328 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9543 0.9019 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1005 0.7441 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 3.4027 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4345 3.6114 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5850 1.9805 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2069 2.0537 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1430 0.6689 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 2.3213 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 3.1106 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 4.2804 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 4.4153 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3496 1.7130 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6880 1.1272 -3.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 -1.4518 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -2.1781 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8140 -1.7358 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 0.2185 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 0.6281 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3758 -4.8335 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 -4.9773 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6598 -0.2425 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 0.7694 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3975 -4.4490 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8826 0.2095 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0404 1.2209 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0791 0.9411 -1.0820 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 19 2 0 0 0 0
9 22 1 0 0 0 0
9 51 1 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 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
23 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 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 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-[2,4-dihydroxy-6-[(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)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2/t16-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
NLGUKXQDDTZCDG-QNDFHXLGSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCC(=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
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
