CAS号:906-33-2-新绿原酸 - Neochlorogenic acid-科华智慧

1. 主信息

英文名:	Neochlorogenic acid
中文名:	新绿原酸
CAS编号:	906-33-2
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：	艾枇杷番薯白英菟丝子
结构类型：	简单苯丙素类
其它名称或标识：	5'-O-caffeoylquinic acid 5-O-caffeoylquinic acid neochlorogenic 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%	180	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 1.4918 1.5538 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -1.1933 0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 2.9043 0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 0.8489 2.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 -2.6903 -1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -3.4598 -0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 1.5119 -2.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7084 0.2248 -0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6188 -0.8847 1.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 -1.1719 -0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7957 1.2913 -0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8778 -0.1618 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 -0.8534 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 1.5740 0.3383 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7216 0.5980 1.5111 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0201 -2.5616 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 1.3706 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 0.9669 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 0.7134 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 0.2950 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 0.4597 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -0.2552 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5183 0.0632 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 -0.6514 1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4737 -0.4923 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 1.9823 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -0.3883 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 -0.2790 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 -1.0523 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 -1.5148 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 1.5232 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 0.7642 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -1.3718 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 2.9807 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 0.7120 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -3.5931 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 0.9091 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 0.8133 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 0.8933 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -0.4182 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -1.0876 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4169 -0.1020 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3947 -1.2450 2.4653 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

(1R,3R,4S,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-NXLLHMKUSA-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
鞭叶铁线蕨	Walking Maidenhair	Adiantum caudatum
苍耳子	fruit of Siberian Cockleblur	Fructus Xanthii sibirici
大车前	Rippleseed Plantain	Plantago major
杜仲	Eucommia bark	Cortex Eucommiae
浮萍	all-grass of Common Ducksmeat	Herba Spirodelae
关黄柏	Phellodendri Amurensis Cortex	-
红芪	Hedysari Radix	-
黄芩	root of Baikal skullcap	Radix Scutellariae
积雪草	Asiatic Pennywort Herb	herba centellae

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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