CAS号:19870-46-3-1,5-二咖啡酰奎宁酸 - 1,3-Dicaffeoylquinic acid-科华智慧

1. 主信息

英文名:	1,3-Dicaffeoylquinic acid
中文名:	1,5-二咖啡酰奎宁酸
CAS编号:	19870-46-3
化学分子式：	C₂₅H₂₄O₁₂
化学分子量：	516.4 g/mol
SMILES：	C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
来源：	旋覆花
结构类型：	其他苯丙素类
其它名称或标识：	1,3-dicaffeoylquinic 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%	620	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 -2.3415 2.2537 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 1.9228 0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 3.3462 2.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 3.4363 2.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 3.9191 -2.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 3.4785 -2.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 0.8036 -1.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 -0.2776 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 -5.4635 -0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4158 -4.1299 -1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5298 -4.5438 1.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4011 -2.3687 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 3.2026 -0.6805 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0091 2.5922 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 2.3564 0.7292 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4641 4.4705 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 3.6403 1.5607 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9062 4.2587 1.5955 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8288 3.5388 -2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 1.0964 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 0.5776 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 0.2438 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 0.3239 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 -0.9588 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 -0.9351 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -1.9004 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4003 -1.3139 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 -3.2533 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7331 -1.4386 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 -2.5557 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 -0.4305 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6051 -4.1447 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6721 -2.3299 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 -2.9141 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7398 -0.7891 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6081 -3.6830 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0861 -2.0308 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 3.2824 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 1.6740 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 1.5899 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 4.8012 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 5.2787 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 4.3636 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 5.2189 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 4.1747 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 3.8751 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 4.1418 -3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 0.6318 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 1.1885 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 -1.3067 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 -1.7630 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 -3.6177 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8340 -0.3918 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 -3.2471 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1743 0.5376 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4509 -1.9565 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 -0.0935 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 -5.5995 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 -4.6056 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1443 -4.0476 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9459 -1.6361 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 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 17 1 0 0 0 0 3 45 1 0 0 0 0 4 18 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 34 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 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 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 29 1 0 0 0 0 27 30 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 2 0 0 0 0 29 53 1 0 0 0 0 30 34 1 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 36 1 0 0 0 0 33 56 1 0 0 0 0 34 37 2 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)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-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(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

4.3 InChlKey

YDDUMTOHNYZQPO-PSEXTPKNSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1[C@H]([C@H]([C@@H](C[C@@]1(C(=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)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 -3.5 0 0
M  V30 2 C 3.4641 -3 0 0
M  V30 3 C 3.4641 -2 0 0
M  V30 4 C 4.33013 -1.5 0 0
M  V30 5 C 5.19615 -2 0 0
M  V30 6 C 5.19615 -3 0 0
M  V30 7 C 5.69615 -3.86603 0 0
M  V30 8 O 5.19615 -4.73205 0 0
M  V30 9 O 6.69615 -3.86603 0 0
M  V30 10 O 6.19615 -3 0 0
M  V30 11 C 6.69615 -2.13397 0 0
M  V30 12 O 6.19615 -1.26795 0 0
M  V30 13 C 7.69615 -2.13397 0 0
M  V30 14 C 8.19615 -3 0 0
M  V30 15 C 9.19615 -3 0 0
M  V30 16 C 9.69615 -3.86603 0 0
M  V30 17 C 10.6962 -3.86603 0 0
M  V30 18 C 11.1962 -3 0 0
M  V30 19 C 10.6962 -2.13397 0 0
M  V30 20 C 9.69615 -2.13397 0 0
M  V30 21 O 12.1962 -3 0 0
M  V30 22 O 11.1962 -4.73205 0 0
M  V30 23 O 4.33013 -0.5 0 0
M  V30 24 C 3.4641 9.99201e-16 0 0
M  V30 25 O 3.4641 1 0 0
M  V30 26 C 2.59808 -0.5 0 0
M  V30 27 C 1.73205 7.21645e-16 0 0
M  V30 28 C 0.866025 -0.5 0 0
M  V30 29 C 0.866025 -1.5 0 0
M  V30 30 C 1.58406e-15 -2 0 0
M  V30 31 C -0.866025 -1.5 0 0
M  V30 32 C -0.866025 -0.5 0 0
M  V30 33 C 0 0 0 0
M  V30 34 O -1.73205 -2 0 0
M  V30 35 O 2.37609e-15 -3 0 0
M  V30 36 O 2.59808 -1.5 0 0
M  V30 37 O 2.59808 -3.5 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 36
M  V30 7 1 4 5
M  V30 8 1 4 23
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 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 17 22
M  V30 24 1 18 19
M  V30 25 1 18 21
M  V30 26 2 19 20
M  V30 27 1 23 24
M  V30 28 2 24 25
M  V30 29 1 24 26
M  V30 30 2 26 27
M  V30 31 1 27 28
M  V30 32 1 28 33
M  V30 33 2 28 29
M  V30 34 1 29 30
M  V30 35 2 30 31
M  V30 36 1 30 35
M  V30 37 1 31 32
M  V30 38 1 31 34
M  V30 39 2 32 33
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
苍耳子	fruit of Siberian Cockleblur	Fructus Xanthii sibirici
大蓟	all-grass of Thistle	Herba Cirsii Japonici;Radix Cirsii Japonici;Herba
积雪草	Asiatic Pennywort Herb	herba centellae
菊花	Chrysanthemum Flower	Flos Chrysanthemi
旋覆花	Inula Flower	Flos Inulae

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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