CAS号:30964-13-7-1,3-二咖啡酰奎宁酸

1. 主信息

英文名:	Cynarine
中文名:	1,3-二咖啡酰奎宁酸
CAS编号:	30964-13-7
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：	苍耳积雪草菜蓟
结构类型：	其他苯丙素类
其它名称或标识：	1,5-dicaffeoylquinic acid 1-carboxy-4,5-dihydroxy-1,3-cyclohexylenebis-(3,4-dihydroxycinnamate) cinarin cinarina cinarine

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 2.6737 -1.1364 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 1.6471 -0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 3.0641 1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 0.9811 2.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -3.3074 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 -2.4902 -1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -1.5915 -1.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 2.3662 -2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 -1.0396 2.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 0.8434 -1.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8836 -2.4235 1.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0559 2.1247 0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 -0.9862 0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1203 0.1077 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 1.5132 -0.4969 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9192 -0.6799 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 1.7873 0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6829 0.7233 1.7816 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3898 -2.3160 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 -1.4394 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 2.0837 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -1.5530 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 2.1601 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -1.8462 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 1.9668 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 -1.9962 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 2.0069 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 -1.4421 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 -2.6921 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 1.4004 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 2.6512 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -1.5837 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -2.8339 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 1.4380 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 2.6891 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 -2.2796 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 2.0824 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -0.0194 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 0.0925 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 2.2641 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 -0.7905 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.4041 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 1.8299 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 0.7920 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 3.7242 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 0.3003 3.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 -4.1858 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -1.4101 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 2.3164 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -2.0029 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 1.7612 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -0.8759 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -3.1307 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 0.8948 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 3.1525 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 -3.3777 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 3.1971 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.5892 3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 0.4394 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 -2.9309 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0641 2.6089 1.6085 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

(1R,3R,4S,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-RVXRWRFUSA-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
积雪草	Asiatic Pennywort Herb	herba centellae
菊花	Chrysanthemum Flower	Flos Chrysanthemi
牛蒡子	achene of Great Burdock	Fructus Arctii lappae

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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