CAS号:1241-87-8-1-咖啡酰奎宁酸 - 1-Caffeoylquinic acid-科华智慧

1. 主信息

英文名:	1-Caffeoylquinic acid
中文名:	1-咖啡酰奎宁酸
CAS编号:	1241-87-8
化学分子式：	C₁₆H₁₈O₉
化学分子量：	354.31 g/mol
SMILES：	C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	-

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	10mg	HPLC≥98%	1080	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 43 44 0 1 0 0 0 0 0999 V2000 1.4698 0.3694 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.4793 -2.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 -1.9923 1.6693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 -3.1694 -0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 2.8017 -0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 2.9140 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 1.6148 -1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5243 -0.0797 -1.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0747 -1.0423 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 0.7654 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 0.3272 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 0.1814 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -1.1918 -1.2033 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9135 -1.3375 1.2742 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3041 -1.7466 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 2.2627 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 0.8706 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 0.3542 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 0.6966 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 0.2403 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 0.2973 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 -0.2366 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5453 -0.1346 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 -0.6684 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 -0.6173 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 0.7412 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 0.6853 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 0.4108 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 0.6539 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 -1.6833 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 -1.6807 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 -1.3969 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -1.1437 -3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 -1.6680 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 -3.5004 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 3.7808 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -0.3107 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 1.3471 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 0.6723 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -0.2742 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0216 -1.0392 2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1510 0.2809 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6451 -0.9364 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 33 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 25 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14?,16?/m1/s1

4.3 InChlKey

GWTUHAXUUFROTF-AVXJPILUSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.36603 -1.36603 0 0
M  V30 2 C -6.23205 -0.866025 0 0
M  V30 3 C -6.23205 0.133975 0 0
M  V30 4 C -5.36603 0.633975 0 0
M  V30 5 C -4.5 0.133975 0 0
M  V30 6 C -4.5 -0.866025 0 0
M  V30 7 C -4 -1.73205 0 0
M  V30 8 O -4.5 -2.59808 0 0
M  V30 9 O -3 -1.73205 0 0
M  V30 10 O -3.5 -0.866025 0 0
M  V30 11 C -3 -4.04143e-15 0 0
M  V30 12 O -3.5 0.866025 0 0
M  V30 13 C -2 -2.80531e-15 0 0
M  V30 14 C -1.5 -0.866025 0 0
M  V30 15 C -0.5 -0.866025 0 0
M  V30 16 C -1.66533e-16 -1.73205 0 0
M  V30 17 C 1 -1.73205 0 0
M  V30 18 C 1.5 -0.866025 0 0
M  V30 19 C 1 6.81008e-16 0 0
M  V30 20 C 0 0 0 0
M  V30 21 O 2.5 -0.866025 0 0
M  V30 22 O 1.5 -2.59808 0 0
M  V30 23 O -5.36603 1.63397 0 0
M  V30 24 O -7.09808 0.633975 0 0
M  V30 25 O -7.09808 -1.36603 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 25
M  V30 5 1 3 4
M  V30 6 1 3 24
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 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
白茅根	Lalang Grass Rhizome	Imperata cylindrica var. major

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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