CAS号:327-97-9-绿原酸 - Chlorogenic Acid-科华智慧

1. 主信息

英文名:	Chlorogenic Acid
中文名:	绿原酸
CAS编号:	327-97-9
化学分子式：	C₁₆H₁₈O₉
化学分子量：	354.31 g/mol
SMILES：	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
来源：	珊瑚菜羌活桑川芎蕺菜
结构类型：	简单苯丙素类
其它名称或标识：	3 Caffeoylquinic Acid 3-Caffeoylquinic Acid Acid, 3-Caffeoylquinic Acid, Chlorogenic Chlorogenic 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%	50	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	280	点击购买	2-8℃	现货	-
科华智慧	1g	BR，98%	152	点击购买	2-8℃	现货	-
科华智慧	5g	BR，98%	552	点击购买	2-8℃	现货	-
科华智慧	25g	BR，98%	1760	点击购买	2-8℃	现货	-
科华智慧	100g	BR，98%	4800	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 -1.0078 1.4574 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 -1.0402 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 3.1535 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2927 1.5258 0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -2.5621 -1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 -3.4529 0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 0.4509 2.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6628 -1.7287 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3949 -0.0879 -1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 -1.0453 -0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3597 1.0217 0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3870 -0.4889 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -0.2847 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 1.7612 -0.7353 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6808 1.2292 -0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7664 -2.4871 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 0.8730 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 0.8376 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 0.2951 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 0.1919 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 -0.7279 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 1.0167 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -0.8255 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 0.9192 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -0.0019 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.2592 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 -0.6920 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -1.0235 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 -0.6412 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4156 -0.4587 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 1.6690 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2678 1.7504 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -1.4850 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 3.4687 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2037 1.1873 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 -3.4866 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 1.2402 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.1181 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -1.3748 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 1.7621 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 1.5666 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5702 -1.4590 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7786 -0.9577 -1.0915 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 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 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 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 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

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

4.2 InChl

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

4.3 InChlKey

CWVRJTMFETXNAD-JUHZACGLSA-N

4.4 Canonical SMILES

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)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)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 -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 O -4.33013 0.5 0 0
M  V30 12 C -3.4641 5.55112e-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-17 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 -1.19947e-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 -1.7992e-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 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 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 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
八角茴香	Chinese Star Anise	Fructus Anisi Stellati
百部	Root of Japanese Stemo	Radix Stemoe
白茅根	Lalang Grass Rhizome	Rhizoma Imperatae
白茅根	Lalang Grass Rhizome	Imperata cylindrica var. major
北沙参	root of Coastal Glehnia	Radix Glehniae
萹蓄	all-grass of common knotgrass	Herba Polygoni Avicularis
苍耳子	fruit of Siberian Cockleblur	Fructus Xanthii sibirici
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
川杜仲	Eucommia bark	Cortex Eucommiae
穿心莲	all-grass of Common Androgrphis	Herba andrographitis

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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