3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
1.5659 -0.5164 0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 1.7227 0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5423 0.4795 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7735 -2.1406 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 2.4960 -0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 -3.0393 -0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 1.2425 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4381 -2.0640 0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -1.6974 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 0.2092 -0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8852 -1.2166 0.0325 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2578 1.2256 0.1216 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4566 -1.4877 -0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8597 0.8074 -0.3335 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9659 -2.8636 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3972 1.5060 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 1.2643 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 1.5285 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6548 1.0435 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1540 1.3072 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0752 1.0648 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4741 0.8341 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4963 -0.0144 2.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1695 -0.2873 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5098 -1.4040 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5198 0.3062 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 -1.3659 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 1.3581 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 -1.4383 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 0.8570 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 -2.9538 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5850 -3.6654 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1859 -0.1901 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7047 -2.0206 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 2.3989 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1007 -2.3190 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 1.7344 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3633 0.8709 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 1.3305 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9771 1.6353 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6072 0.0193 3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1041 -0.8393 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 -0.1829 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2204 -0.3730 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0495 -2.8185 1.2167 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 33 1 0 0 0 0
4 11 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 25 1 0 0 0 0
8 45 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 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
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3-/t11-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
IEMIRSXOYFWPFD-QEQKPWIDSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C\C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
