CAS号:905-99-7-隐绿原酸 - Cryptochlorogenic acid-科华智慧

1. 主信息

英文名:	Cryptochlorogenic acid
中文名:	隐绿原酸
CAS编号:	905-99-7
化学分子式：	C₁₆H₁₈O₉
化学分子量：	354.31 g/mol
SMILES：	C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O
来源：	忍冬草珊瑚苍耳菟丝子朝鲜淫羊藿
结构类型：	简单苯丙素类
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	20mg	HPLC≥98%	180	点击购买	2-8℃ 氮气保存	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 -0.6452 0.5143 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7563 0.1915 -1.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 2.6339 0.9302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -0.9493 -1.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4483 -0.3859 1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1611 -0.2869 -0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.5358 1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 2.2854 -0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9672 0.2158 -0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 0.0237 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 0.2860 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 1.2905 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 -1.2093 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 1.5167 0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4868 -0.9926 -0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2651 -0.2299 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 -0.4837 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -0.0686 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.8904 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 -0.5959 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4006 0.7171 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 -1.6384 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 0.9953 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2553 -1.3602 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 -0.0434 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 0.1717 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 2.1710 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 1.2568 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 -1.4820 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 -2.0607 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 1.7804 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 -1.8955 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 1.0222 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 3.4026 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6325 -0.2244 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3889 -0.5516 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 0.8926 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -1.8559 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 1.5540 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -2.6696 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9673 -2.1788 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0727 2.2924 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4606 -0.6223 -0.6415 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 14 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 14 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 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)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid

4.2 InChl

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

4.3 InChlKey

GYFFKZTYYAFCTR-AVXJPILUSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)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 1.5 0 0
M  V30 2 C -3.4641 1 0 0
M  V30 3 C -3.4641 4.996e-15 0 0
M  V30 4 C -4.33013 -0.5 0 0
M  V30 5 C -5.19615 7.93809e-15 0 0
M  V30 6 C -5.19615 1 0 0
M  V30 7 C -5.69615 1.86603 0 0
M  V30 8 O -5.19615 2.73205 0 0
M  V30 9 O -6.69615 1.86603 0 0
M  V30 10 O -6.19615 1 0 0
M  V30 11 O -4.33013 -1.5 0 0
M  V30 12 O -2.59808 -0.5 0 0
M  V30 13 C -1.73205 2.05391e-15 0 0
M  V30 14 O -0.866025 -0.5 0 0
M  V30 15 C -1.73205 1 0 0
M  V30 16 C -0.866025 1.5 0 0
M  V30 17 C 4.3505e-16 1 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 C 1.73205 1 0 0
M  V30 20 C 1.73205 -7.21645e-16 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 O 2.59808 -0.5 0 0
M  V30 24 O 2.59808 1.5 0 0
M  V30 25 O -2.59808 1.5 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 12
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 12 13
M  V30 15 2 13 14
M  V30 16 1 13 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 1 17 22
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 2 19 20
M  V30 23 1 19 24
M  V30 24 1 20 21
M  V30 25 1 20 23
M  V30 26 2 21 22
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
金银花	Honeysuckle Flower	Flos Lonicerae
苦丁茶	Ilicis Cornutae Folium Immayuri	-

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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