CAS号:14534-61-3-异绿原酸B（3,4-二-O-咖啡酰奎宁酸）

1. 主信息

英文名:	4,5-Dicaffeoylquinic acid
中文名:	异绿原酸B（3,4-二-O-咖啡酰奎宁酸）
CAS编号:	14534-61-3
化学分子式：	C₂₅H₂₄O₁₂
化学分子量：	516.4 g/mol
SMILES：	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
来源：	忍冬
结构类型：	其他苯丙素类
其它名称或标识：	3,4-di-O-caffeoylquinic acid 3,4-dicaffeoylquinic acid 3,4-DICQA isochlorogenic acid B methyl 3,5-di-O-caffeoyl quinate

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%	800	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 61 63 0 1 0 0 0 0 0999 V2000 -1.5588 1.1546 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 1.7220 0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 5.1250 1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 4.2208 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 5.8413 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 6.7145 0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 0.8653 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 1.7787 -1.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7045 -5.3373 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4077 -2.4295 -0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3834 -6.5610 -1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6758 -3.9598 1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 4.9055 0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0653 2.4193 0.2634 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2933 2.6900 -0.3874 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0883 3.4862 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 4.0996 -0.0902 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2170 5.1720 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 5.9217 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 0.4900 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 1.3608 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 -0.7863 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 0.3582 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -1.6318 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 -0.1618 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 -2.9233 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 -1.1562 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 -3.5306 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2968 -1.3282 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 -3.5383 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 -1.9254 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6107 -4.7528 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1848 -2.2692 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 -4.7608 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 -2.8666 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -5.3679 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8170 -3.0386 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 2.4067 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 2.5762 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 3.2985 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3337 3.3658 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 4.2721 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 6.1519 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 5.2071 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 5.9943 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 5.1211 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 6.4975 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 -0.9736 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 0.0994 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -1.3789 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.1551 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6758 -3.0536 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5880 -0.7294 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -3.1130 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -1.8403 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 -5.2315 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 -3.4626 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0320 -4.7707 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4874 -1.8149 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 -6.8337 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2519 -4.3955 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 45 1 0 0 0 0 4 17 1 0 0 0 0 4 46 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 32 1 0 0 0 0 9 58 1 0 0 0 0 10 33 1 0 0 0 0 10 59 1 0 0 0 0 11 36 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 52 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 34 2 0 0 0 0 30 54 1 0 0 0 0 31 35 2 0 0 0 0 31 55 1 0 0 0 0 32 36 2 0 0 0 0 33 37 2 0 0 0 0 34 36 1 0 0 0 0 34 56 1 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid

4.2 InChl

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

4.3 InChlKey

UFCLZKMFXSILNL-PSEXTPKNSA-N

4.4 Canonical SMILES

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -1.5 0 0
M  V30 2 C 3.4641 -1 0 0
M  V30 3 C 3.4641 -1.94289e-15 0 0
M  V30 4 C 4.33013 0.5 0 0
M  V30 5 C 5.19615 -3.02536e-15 0 0
M  V30 6 C 5.19615 -1 0 0
M  V30 7 C 5.69615 -1.86603 0 0
M  V30 8 O 5.19615 -2.73205 0 0
M  V30 9 O 6.69615 -1.86603 0 0
M  V30 10 O 6.19615 -1 0 0
M  V30 11 O 4.33013 1.5 0 0
M  V30 12 C 5.19615 2 0 0
M  V30 13 O 5.19615 3 0 0
M  V30 14 C 6.06218 1.5 0 0
M  V30 15 C 6.9282 2 0 0
M  V30 16 C 7.79423 1.5 0 0
M  V30 17 C 7.79423 0.5 0 0
M  V30 18 C 8.66025 -6.06459e-15 0 0
M  V30 19 C 9.52628 0.5 0 0
M  V30 20 C 9.52628 1.5 0 0
M  V30 21 C 8.66025 2 0 0
M  V30 22 O 10.3923 -6.03684e-15 0 0
M  V30 23 O 8.66025 -1 0 0
M  V30 24 O 2.59808 0.5 0 0
M  V30 25 C 1.73205 -8.60423e-16 0 0
M  V30 26 O 0.866025 0.5 0 0
M  V30 27 C 1.73205 -1 0 0
M  V30 28 C 0.866025 -1.5 0 0
M  V30 29 C 7.66801e-16 -1 0 0
M  V30 30 C -0.866025 -1.5 0 0
M  V30 31 C -1.73205 -1 0 0
M  V30 32 C -1.73205 -9.15934e-16 0 0
M  V30 33 C -0.866025 0.5 0 0
M  V30 34 C 0 0 0 0
M  V30 35 O -2.59808 0.5 0 0
M  V30 36 O -2.59808 -1.5 0 0
M  V30 37 O 2.59808 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 37
M  V30 5 1 3 4
M  V30 6 1 3 24
M  V30 7 1 4 5
M  V30 8 1 4 11
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 6 10
M  V30 12 2 7 8
M  V30 13 1 7 9
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 12 14
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 1 16 21
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 23
M  V30 24 1 19 20
M  V30 25 1 19 22
M  V30 26 2 20 21
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 29 1 25 27
M  V30 30 2 27 28
M  V30 31 1 28 29
M  V30 32 1 29 34
M  V30 33 2 29 30
M  V30 34 1 30 31
M  V30 35 2 31 32
M  V30 36 1 31 36
M  V30 37 1 32 33
M  V30 38 1 32 35
M  V30 39 2 33 34
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

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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