3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
1.5217 -0.6784 0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8972 1.5509 0.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4128 0.3780 -0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4653 -2.2556 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 2.3623 -0.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 -3.2163 0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 4.5201 -0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6436 -3.7576 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4450 -2.3591 -0.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 0.0876 -0.4794 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7539 -1.3437 -0.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1335 1.0890 0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2547 -1.6375 -0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6718 0.6486 0.1373 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9149 -3.0196 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3931 1.7633 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 0.6952 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 3.0485 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 0.9123 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 3.2657 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 2.1976 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5367 -0.2009 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1927 -1.5058 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -2.5443 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 0.1812 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 -1.4929 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 1.2267 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 -1.5921 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 0.6905 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1808 -3.0945 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 -3.8103 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 0.3199 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 -2.1409 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 2.2627 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 -4.0984 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -0.2886 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 3.8803 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0487 2.3728 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 0.0719 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 4.4872 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1629 -1.8432 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 -4.4864 -0.2892 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 32 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 20 1 0 0 0 0
7 40 1 0 0 0 0
8 24 1 0 0 0 0
8 42 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 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 36 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 22 1 0 0 0 0
20 21 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-4-7(1-2-11(18)19)3-8(17)5-9/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b2-1+/t10-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
XNMPDWAFCXKFCV-KAWQJHCCSA-N
4.4 Canonical SMILES
C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C=C/C(=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
