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
1.0913 0.0986 -0.6111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 0.7349 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -1.4295 1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -0.8702 -1.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 0.5145 2.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 0.4071 -3.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1367 -3.3847 -0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 -3.3602 1.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 -0.4138 0.8453 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3083 -0.8813 -0.5958 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1753 -0.1742 1.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3248 0.0338 -1.3290 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2418 0.6764 0.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0142 -0.4792 -2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0056 1.4540 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1983 0.8518 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7893 2.8085 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1806 1.6085 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 3.5652 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4455 -0.5628 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 2.9652 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 -1.3690 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 -2.7935 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1345 0.4896 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 -1.9162 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7026 -1.1305 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7274 1.0517 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 1.6905 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 -1.4717 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9124 -0.5267 -3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0750 -1.5673 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8870 0.0455 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8215 1.3668 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3038 0.4465 -2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1249 3.3012 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1321 1.1815 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 4.6229 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 -0.9768 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7339 3.5561 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 -1.0170 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 -4.3370 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 11 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 11 1 0 0 0 0
9 24 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 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 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
(E)-3-[2-[(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)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
GVRIYIMNJGULCZ-ZMKUSUEASA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 旋覆花 |
Inula Flower |
Flos Inulae |
7. 相关靶点
8. 相关疾病
