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
2.8222 -0.7528 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4676 -0.3996 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5324 2.2938 0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 2.7739 -0.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 0.7553 -0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 -3.4123 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4499 -1.2569 -1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8568 -1.7236 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5284 0.9375 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 -0.0586 0.5565 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7971 1.3176 -0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1812 -1.1238 -0.0135 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3025 1.6230 0.0747 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4608 0.4555 -0.4403 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4076 -2.4840 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 -0.1936 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1604 0.2917 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 -0.4726 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6209 -0.1057 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5856 -1.0981 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9401 1.2251 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9058 -0.7502 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2602 1.5729 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2430 0.5853 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0417 -0.0199 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 1.3952 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3258 -1.2387 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 1.8676 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5845 0.3399 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 -2.4479 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4246 -2.8496 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5458 -0.4435 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4748 2.0644 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2348 2.5773 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6013 -3.0749 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2267 1.2543 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0932 -1.4430 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3241 -2.1398 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 2.0287 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5179 2.6155 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4418 -2.5847 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0722 0.1306 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 16 2 0 0 0 0
8 22 1 0 0 0 0
8 41 1 0 0 0 0
9 24 1 0 0 0 0
9 42 1 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 15 1 0 0 0 0
12 27 1 0 0 0 0
13 14 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 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1
4.3 InChlKey
WQSDYZZEIBAPIN-VBQORRLJSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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
