3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
2.4375 1.0602 -0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 -1.1913 -1.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4938 0.6868 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 2.9702 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -1.6973 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 3.2914 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 -4.9180 0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5251 -3.5688 -0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0664 -3.4370 1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1252 0.6623 0.4388 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5364 2.0534 0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3736 -0.4001 -0.3636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0159 2.0361 0.3759 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8614 -0.2657 -0.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3929 3.3852 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 -1.6907 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 -0.8241 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 -3.0621 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 -1.3339 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3688 -3.5719 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4399 -2.7077 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 -0.3997 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 -3.2604 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5571 0.7604 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 1.6956 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 1.6414 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 2.6106 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4437 2.5263 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0542 3.4954 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7783 3.4533 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1251 0.4111 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8060 2.3973 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6447 -0.3373 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7392 1.7895 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 -0.5089 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5841 3.6611 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 4.1815 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9395 1.3794 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 2.6774 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5289 -1.7739 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6672 2.5926 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 0.2418 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7009 -3.7333 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0837 -0.7082 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8726 1.0487 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 -5.1404 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 0.9544 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 2.6553 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 -3.9382 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0044 2.4977 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 4.2175 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6017 4.1432 0.2997 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 46 1 0 0 0 0
8 23 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 19 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 21 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 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 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-6-[(E)-2-phenylethenyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
4.2 InChl
InChI=1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-12(16(20(27)28)14(23)9-13)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-6+/t15-,17-,18+,19-,21-/m1/s1
4.3 InChlKey
UPCRMPLOWXXPFK-BNVRZUOOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC2=C(C(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)C(=O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C2=C(C(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(=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
