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
0.9287 -0.2816 -0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 1.1972 0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5501 0.8659 1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4542 -0.5572 -1.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 2.6041 1.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6410 -1.9001 -2.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1186 0.5975 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 -2.8823 2.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0328 -2.4290 0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 0.9315 0.2254 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3482 -0.4136 -0.4942 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1682 1.2413 1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0448 -0.5072 -1.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9276 1.0289 0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8668 -1.8841 -1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4399 1.0379 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 0.0579 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 1.8708 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 -0.8411 1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5630 -0.0901 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0211 1.7226 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9110 0.7423 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 -2.1119 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6771 1.7392 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 -1.2255 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1152 0.6275 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 0.2405 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9105 1.7777 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 -2.6712 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 -2.1154 -2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 0.6547 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 0.1549 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 3.1661 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0671 -1.6890 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 2.6535 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 -1.1282 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 -0.3164 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 -0.8557 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2884 2.3768 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 -0.1263 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 -3.7049 2.2879 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 31 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 22 1 0 0 0 0
7 40 1 0 0 0 0
8 23 1 0 0 0 0
8 41 1 0 0 0 0
9 23 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 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 20 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 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 22 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
4.2 InChl
InChI=1S/C14H18O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-8-2-1-7(16)3-6(8)4-10(17)18/h1-3,9,11-16,19-21H,4-5H2,(H,17,18)/t9-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
MVFYXXNAFZRZAM-RGCYKPLRSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1O)CC(=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 |
| 磕藤子 |
Climbing Entada Seed |
Entada phaseoloides [Syn. Lens phaseoloides] |
7. 相关靶点
8. 相关疾病
