CAS号:40242-06-6-5-O-阿魏酰奎尼酸 - 3-Feruloylquinic acid-科华智慧

1. 主信息

英文名:	3-Feruloylquinic acid
中文名:	5-O-阿魏酰奎尼酸
CAS编号:	40242-06-6
化学分子式：	C₁₇H₂₀O₉
化学分子量：	368.3 g/mol
SMILES：	COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O
来源：	-
结构类型：	简单酚类化合物
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	2880	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 46 47 0 1 0 0 0 0 0999 V2000 1.6556 1.5933 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -1.2132 -0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 2.3483 1.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -0.2000 2.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -2.2622 -1.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -3.0290 -1.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 2.3395 -1.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 -1.6654 1.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6883 -0.7572 0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 -1.0993 -0.4451 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0039 1.4398 -0.2106 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1019 0.2395 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -1.2497 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 1.2601 1.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6381 -0.0504 1.7434 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1029 -2.2341 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 1.7916 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 1.2230 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 1.2816 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 0.7437 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -0.2142 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 1.2060 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -0.7238 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3339 0.6964 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4557 -0.2684 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6234 -1.1958 2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 2.3634 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 0.3328 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 0.2493 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -1.3887 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -2.1559 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 1.2934 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -0.0247 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 -1.0873 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 2.3617 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 -0.2197 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -2.9985 -2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 0.7906 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 1.7521 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -0.6091 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 1.9583 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2096 1.0603 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3525 -0.3266 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 -0.6195 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 -0.5834 3.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 -2.0632 3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 34 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 9 25 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

4.2 InChl

InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1

4.3 InChlKey

RAGZUCNPTLULOL-KQJPBSFVSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -3 0 0
M  V30 2 O 5.19615 -2 0 0
M  V30 3 C 4.33013 -1.5 0 0
M  V30 4 C 3.4641 -2 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 2.59808 -0.5 0 0
M  V30 7 C 3.4641 -3.44169e-15 0 0
M  V30 8 C 4.33013 -0.5 0 0
M  V30 9 C 3.4641 1 0 0
M  V30 10 C 2.59808 1.5 0 0
M  V30 11 C 1.73205 1 0 0
M  V30 12 O 0.866025 1.5 0 0
M  V30 13 O 1.73205 5.55112e-17 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C -4.85508e-16 -2 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O 2.42754e-16 1 0 0
M  V30 21 O -1.73205 -1.38778e-15 0 0
M  V30 22 C -0.5 -2.86603 0 0
M  V30 23 O -1.5 -2.86603 0 0
M  V30 24 O -4.29997e-16 -3.73205 0 0
M  V30 25 O 0.5 -2.86603 0 0
M  V30 26 O 3.4641 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 26
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 14
M  V30 16 1 14 19
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 16 22
M  V30 21 1 16 25
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 18 21
M  V30 25 1 19 20
M  V30 26 2 22 23
M  V30 27 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END

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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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
关黄柏	Phellodendri Amurensis Cortex	-
金银花	Honeysuckle Flower	Flos Lonicerae
桃仁	Peach Seed	Semen Persicae

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型