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
-2.5453 0.0938 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1544 2.2568 -1.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6107 -0.0952 -0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 -2.2142 0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9534 -2.5082 -0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 2.3453 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 4.4458 0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3256 0.5490 -1.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3693 4.8701 0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2005 2.4770 -0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0057 -5.3705 -1.2841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1357 -5.1866 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6130 1.2226 -0.1964 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2433 -0.1138 -0.5883 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0935 1.1797 -0.3750 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5245 -1.2833 0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0089 -1.1748 -0.0824 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4303 2.4611 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 -2.2841 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2798 3.4137 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3774 -2.4852 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3107 -2.1551 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1635 3.1681 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0152 -2.5573 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0819 -2.2273 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 -2.4285 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 4.1420 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5783 1.9622 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1969 -2.5055 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9341 1.7303 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 3.9101 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 2.7043 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 -3.5666 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2255 -4.7758 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8692 1.4599 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2549 -0.2358 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8239 1.0452 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 -1.3371 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7460 -1.3086 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 3.3291 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 2.5977 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9203 2.0631 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6335 -0.0052 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7264 -2.4808 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 -2.6026 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 -1.9976 2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 -2.7026 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 -2.1252 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 5.0841 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 1.1845 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 -1.6334 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 -3.5361 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5405 0.0011 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 5.6343 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 1.5924 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 -6.1830 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 20 2 0 0 0 0
8 30 1 0 0 0 0
8 53 1 0 0 0 0
9 31 1 0 0 0 0
9 54 1 0 0 0 0
10 32 1 0 0 0 0
10 55 1 0 0 0 0
11 34 1 0 0 0 0
11 56 1 0 0 0 0
12 34 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
27 31 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 33 2 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
33 34 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C22H22O12/c23-13-7-11(8-14(24)17(13)27)21(31)32-9-15-18(28)19(29)20(30)22(34-15)33-12-4-1-10(2-5-12)3-6-16(25)26/h1-8,15,18-20,22-24,27-30H,9H2,(H,25,26)/b6-3-/t15-,18-,19+,20-,22-/m1/s1
4.3 InChlKey
UQIFTTHBJDWQSZ-ADUYLMGXSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1/C=C\C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O
4.5 lsomeric SMILES
-
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
