CAS号:123483-19-2-3-咖啡酰奎尼酸甲酯（绿原酸甲酯）

1. 主信息

英文名:	Methyl chlorogenate
中文名:	3-咖啡酰奎尼酸甲酯（绿原酸甲酯）
CAS编号:	123483-19-2
化学分子式：	C₁₇H₂₀O₉
化学分子量：	368.3 g/mol
SMILES：	COC(=O)C1(CC(C(C(C1)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：	chlorogenic methyl ester methyl chlorogenate

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%	1280	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 46 47 0 1 0 0 0 0 0999 V2000 -0.8150 1.6510 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -0.4826 1.5189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 3.3264 -0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 1.9603 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 -2.5794 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 -3.0062 0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 0.9266 2.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7510 -1.6653 1.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.3864 -1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 -0.7452 0.2342 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1795 1.2877 0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2669 -0.2399 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 -0.1002 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 1.9058 -0.9126 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5009 1.4301 -0.8498 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7567 -2.2375 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 1.1681 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -3.9816 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 0.9843 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 0.5036 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 0.2670 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 -0.5949 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 0.9122 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -0.8178 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 0.6894 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -0.1756 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 1.6873 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -0.6075 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 -0.6754 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6394 -0.3887 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 -0.4580 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 1.6567 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 1.8281 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -0.8231 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 3.6987 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7353 1.5764 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 -4.1187 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 -4.3844 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 -4.5064 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 1.2304 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.2485 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.1007 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 1.6097 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 1.1994 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5786 -1.7006 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 0.1396 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 34 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 24 1 0 0 0 0 8 45 1 0 0 0 0 9 26 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 27 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 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

4.2 InChl

InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1

4.3 InChlKey

MZNIJRAPCCELQX-AWOKGZDASA-N

4.4 Canonical SMILES

COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O

4.5 lsomeric SMILES

COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)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 26 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.61037 -4.41421 0 0
M  V30 2 O 6.86919 -3.44829 0 0
M  V30 3 C 6.16208 -2.74118 0 0
M  V30 4 O 6.4209 -1.77526 0 0
M  V30 5 C 5.19615 -3 0 0
M  V30 6 C 4.33013 -3.5 0 0
M  V30 7 C 3.4641 -3 0 0
M  V30 8 C 3.4641 -2 0 0
M  V30 9 C 4.33013 -1.5 0 0
M  V30 10 C 5.19615 -2 0 0
M  V30 11 O 4.33013 -0.5 0 0
M  V30 12 C 3.4641 2.22045e-16 0 0
M  V30 13 O 3.4641 1 0 0
M  V30 14 C 2.59808 -0.5 0 0
M  V30 15 C 1.73205 -5.55112e-16 0 0
M  V30 16 C 0.866025 -0.5 0 0
M  V30 17 C 0.866025 -1.5 0 0
M  V30 18 C 1.44329e-15 -2 0 0
M  V30 19 C -0.866025 -1.5 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 C 0 0 0 0
M  V30 22 O -1.73205 -2 0 0
M  V30 23 O 2.22045e-15 -3 0 0
M  V30 24 O 2.59808 -1.5 0 0
M  V30 25 O 2.59808 -3.5 0 0
M  V30 26 O 5.06563 -3.99144 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 1 5 6
M  V30 7 1 5 26
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 7 25
M  V30 11 1 8 9
M  V30 12 1 8 24
M  V30 13 1 9 10
M  V30 14 1 9 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 18 23
M  V30 25 1 19 20
M  V30 26 1 19 22
M  V30 27 2 20 21
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
杜仲	Eucommia bark	Cortex Eucommiae
杜仲叶	Eucommiae Folium	-
枇杷叶	Loquat Leaf	Folium Eriobotryae
桑椹	Mulberry Fruit	Fructus Mori
水母雪莲花	Medusa Saussurea	Saussurea medusa
烟草	Common Tobacco	Nicotiana tabacum
皂角刺	spine of Chinese Honeylocust	Spi gleditsiae

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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