3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
1.5461 -0.3474 0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4718 0.5726 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5944 -2.1801 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 1.8676 0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3182 2.3724 -1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5847 -2.9089 0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1266 -2.1129 -1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2520 -1.6835 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1411 0.1748 -0.5684 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8227 -1.1058 0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3353 -1.4496 0.0954 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1682 1.2964 -0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7184 0.8150 -0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9710 -2.6574 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 1.6200 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1402 1.6718 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 1.3182 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5116 1.4190 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 1.0655 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 1.1159 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6241 0.8520 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2157 -0.2991 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3964 -1.4163 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 -0.0063 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 -0.9802 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 1.6972 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 -1.6752 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4466 0.5901 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 -2.4707 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 -3.5534 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0625 -0.1651 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3375 -2.3039 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 2.0359 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 -2.1037 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 1.9064 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 1.2949 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 1.4611 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 0.8493 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2469 1.6539 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2937 -0.4094 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 -2.8700 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 23 1 0 0 0 0
7 41 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 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 20 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 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-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
LJFYQZQUAULRDF-LSSWKVNRSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=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
