CAS号:57378-72-0-4,5-二-O-咖啡酰奎宁酸（异绿原酸C）

1. 主信息

英文名:	3,4-Dicaffeoylquinic acid
中文名:	4,5-二-O-咖啡酰奎宁酸（异绿原酸C）
CAS编号:	57378-72-0
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≥97%	864	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 -1.4630 -1.2189 -0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -2.0992 0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 -2.8532 0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -4.1904 2.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 -6.0254 -0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0219 -4.8233 0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -0.3198 -2.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 -2.7703 -1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2397 6.1642 -1.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9725 2.0536 -1.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 6.6616 1.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 3.0592 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -3.9071 0.2404 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9586 -2.4306 -0.7589 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0505 -3.0537 0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1189 -3.3911 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -3.5167 1.5086 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7663 -4.4826 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 -4.9384 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 -0.2504 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -2.0704 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 0.9180 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 -1.0306 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 2.0137 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -0.8040 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 3.2325 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 0.2074 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 4.1355 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 0.6611 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 3.4830 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 0.7111 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 5.2888 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0779 1.6190 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 4.6366 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 1.6686 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 5.5394 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 2.1227 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -2.2094 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 -3.9388 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 -4.2312 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -2.8834 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -2.6535 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 -5.4289 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 -4.7314 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 -2.4399 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 -4.4745 3.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 -6.7124 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 0.8238 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -0.4736 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 2.0413 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 -1.3770 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 3.9432 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 0.2716 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 2.8191 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 0.3729 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 4.8220 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 2.0499 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3280 5.8286 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 1.5963 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 6.6669 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8990 3.2899 1.8709 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

(1R,3R,4S,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-RVXRWRFUSA-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
艾叶	leaf of Argy Wormwood	Folium Artemisiae Argyi
白茅根	Lalang Grass Rhizome	Rhizoma Imperatae
北刘寄奴	Siphonostegiae Herba	-
苍耳子	fruit of Siberian Cockleblur	Fructus Xanthii sibirici
刺菜蓟	Cardoon	Cynara cardunculus
粗壮咖啡	Robust Coffee	Coffea robusta
丁公藤	Stem of Taiwan Erycibe	Caulis Erycibes
枸骨叶	Folium Ilicis Cornutae	-
积雪草	Asiatic Pennywort Herb	herba centellae
金银花	Honeysuckle Flower	Flos Lonicerae

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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