CAS号:6537-80-0-菊苣酸 - Chicoric acid-科华智慧

1. 主信息

英文名:	Chicoric acid
中文名:	菊苣酸
CAS编号:	6537-80-0
化学分子式：	C₂₂H₁₈O₁₂
化学分子量：	474.4 g/mol
SMILES：	C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O
来源：	松果菊
结构类型：	其他苯丙素类
其它名称或标识：	(-)-chicoric acid (-)-L-chicoric acid (2R,3R)-2,3-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-butanedioic acid chicoric acid cichoric acid

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	20mg	HPLC≥98%	504	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 52 53 0 1 0 0 0 0 0999 V2000 -1.7147 1.7350 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 1.7333 0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 3.6217 -1.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 3.7054 1.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 4.0698 -1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 4.0768 1.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 -0.5266 -0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -0.5213 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7822 -3.8730 0.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7339 -3.9172 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5996 -1.8260 0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5635 -1.8639 -0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 2.0344 -0.6808 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3268 2.0407 0.6968 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1325 3.3443 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 3.3757 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 0.4094 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 0.4092 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 -1.1569 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 -1.1736 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 0.2969 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 0.2889 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -0.9148 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 -0.9240 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9838 -2.4130 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 -2.4400 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4423 -0.1299 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 -0.1434 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3503 -2.6420 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3113 -2.6762 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8088 -0.3591 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7853 -0.3797 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2629 -1.6150 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2299 -1.6460 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 1.2833 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 1.3147 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 1.2195 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 1.2064 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4772 -1.8084 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -1.8130 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 -3.2164 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2348 -3.2459 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 0.8572 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 0.8521 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5096 0.4484 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4910 0.4304 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 4.4643 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 4.5627 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0129 -4.4559 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9615 -4.5010 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0764 -1.0046 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0454 -1.0388 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 47 1 0 0 0 0 4 16 1 0 0 0 0 4 48 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 29 1 0 0 0 0 9 49 1 0 0 0 0 10 30 1 0 0 0 0 10 50 1 0 0 0 0 11 33 1 0 0 0 0 11 51 1 0 0 0 0 12 34 1 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 29 1 0 0 0 0 25 41 1 0 0 0 0 26 30 1 0 0 0 0 26 42 1 0 0 0 0 27 31 2 0 0 0 0 27 43 1 0 0 0 0 28 32 2 0 0 0 0 28 44 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 31 33 1 0 0 0 0 31 45 1 0 0 0 0 32 34 1 0 0 0 0 32 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid

4.2 InChl

InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1

4.3 InChlKey

YDDGKXBLOXEEMN-IABMMNSOSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)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 34 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.66025 -2 0 0
M  V30 2 C -8.66025 -3 0 0
M  V30 3 C -9.52628 -3.5 0 0
M  V30 4 C -10.3923 -3 0 0
M  V30 5 C -10.3923 -2 0 0
M  V30 6 C -9.52628 -1.5 0 0
M  V30 7 C -9.52628 -0.5 0 0
M  V30 8 C -8.66025 -1.77636e-14 0 0
M  V30 9 C -7.79423 -0.5 0 0
M  V30 10 O -7.79423 -1.5 0 0
M  V30 11 O -6.9282 -1.46549e-14 0 0
M  V30 12 C -6.06218 -0.5 0 0
M  V30 13 C -5.19615 -1.15463e-14 0 0
M  V30 14 C -5.19615 1 0 0
M  V30 15 O -6.06218 1.5 0 0
M  V30 16 O -4.33013 1.5 0 0
M  V30 17 O -4.33013 -0.5 0 0
M  V30 18 C -3.4641 -7.54952e-15 0 0
M  V30 19 O -3.4641 1 0 0
M  V30 20 C -2.59808 -0.5 0 0
M  V30 21 C -1.73205 -3.9968e-15 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C 3.33067e-15 -2 0 0
M  V30 25 C 0.866025 -1.5 0 0
M  V30 26 C 0.866025 -0.5 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 O 1.73205 -2 0 0
M  V30 29 O 6.66134e-15 -3 0 0
M  V30 30 C -6.06218 -1.5 0 0
M  V30 31 O -5.19615 -2 0 0
M  V30 32 O -6.9282 -2 0 0
M  V30 33 O -11.2583 -3.5 0 0
M  V30 34 O -9.52628 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 34
M  V30 6 1 4 5
M  V30 7 1 4 33
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 12 30
M  V30 17 1 13 14
M  V30 18 1 13 17
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 20
M  V30 24 2 20 21
M  V30 25 1 21 22
M  V30 26 1 22 27
M  V30 27 2 22 23
M  V30 28 1 23 24
M  V30 29 2 24 25
M  V30 30 1 24 29
M  V30 31 1 25 26
M  V30 32 1 25 28
M  V30 33 2 26 27
M  V30 34 2 30 31
M  V30 35 1 30 32
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
毛叶番荔枝	Cherimoya	Annona cherimolia
蒲公英	Mongolian Dandelion	Taraxacum mongolicum

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7. 相关靶点

基因靶点	靶点位置	参考文献
IL1B	2q14.1	28003341
MTOR	1p36.22	29175753
NFKB1	4q24	28003341
NFKB1	4q24	29175753
NOS2	17q11.2	28003341
PTGS2	1q31.1	28003341
RPS6KB1	17q23.1	29175753
SYT1	12q21.2	29175753
TNF	6p21.33	28003341

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8. 相关疾病

疾病名称	疾病类型	参考文献
Amyloidosis	disease	28003341
Atherosclerosis	disease	29175753
Cardiovascular Diseases	group	29175753
Memory Disorders	disease	28003341

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