CAS号:159934-13-1-灰毡毛忍冬素G - methyl 3,5-di-O-caffeoyl quinate-科华智慧

1. 主信息

英文名:	methyl 3,5-di-O-caffeoyl quinate
中文名:	灰毡毛忍冬素G
CAS编号:	159934-13-1
化学分子式：	C₂₆H₂₆O₁₂
化学分子量：	530.5 g/mol
SMILES：	COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	3,4-di-O-caffeoylquinic acid 3,4-dicaffeoylquinic acid 3,4-DICQA isochlorogenic acid B methyl 3,5-di-O-caffeoyl quinate

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	5mg	HPLC≥97%	4160	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 64 66 0 1 0 0 0 0 0999 V2000 -2.2386 0.7252 -0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 0.8639 -1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 2.0463 1.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 0.0865 -2.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 5.1191 0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 4.4297 2.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 -0.5457 1.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 1.7236 -2.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4029 -2.6848 1.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7733 -2.1055 0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3465 -2.3673 -0.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5560 -4.3701 1.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 2.9140 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 1.0826 -0.4604 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2608 1.8628 -1.5974 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8825 2.3503 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 3.1165 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 1.3173 -1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 4.2242 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -0.0950 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 0.9184 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 6.4182 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2073 -0.3528 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -0.1849 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 -1.1414 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 -0.3517 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 -1.4639 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 -1.4027 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2511 -1.9271 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6455 -1.2601 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8706 -1.3060 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6488 -2.5401 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5785 -2.2320 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4206 -2.2548 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1980 -1.6112 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 -3.5350 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0520 -2.0741 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -3.3923 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 0.2642 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 2.1242 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 2.1257 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 3.0926 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 3.9317 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 3.4146 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 2.0158 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 2.3724 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 0.2581 -3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 7.0331 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 6.8847 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 6.3476 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 0.1350 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 -0.8085 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 -1.5841 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9802 0.3220 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8861 -2.0507 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1257 -0.3740 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2376 -0.9680 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 -2.7034 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5532 -1.4877 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 -4.4182 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9048 -2.7315 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0178 -1.2601 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4943 -2.1971 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9646 -5.0784 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 46 1 0 0 0 0 4 18 1 0 0 0 0 4 47 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 33 1 0 0 0 0 9 61 1 0 0 0 0 10 34 1 0 0 0 0 10 62 1 0 0 0 0 11 37 1 0 0 0 0 11 63 1 0 0 0 0 12 38 1 0 0 0 0 12 64 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 55 1 0 0 0 0 30 34 1 0 0 0 0 30 56 1 0 0 0 0 31 35 2 0 0 0 0 31 57 1 0 0 0 0 32 36 2 0 0 0 0 32 58 1 0 0 0 0 33 37 2 0 0 0 0 34 38 2 0 0 0 0 35 37 1 0 0 0 0 35 59 1 0 0 0 0 36 38 1 0 0 0 0 36 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24?,26?/m1/s1

4.3 InChlKey

VEBNYMXKXIIGFX-IYVYCCGLSA-N

4.4 Canonical SMILES

COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O

4.5 lsomeric SMILES

COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.34242 -1.41421 0 0
M  V30 2 O 8.60124 -0.448288 0 0
M  V30 3 C 7.89413 0.258819 0 0
M  V30 4 O 8.15295 1.22474 0 0
M  V30 5 C 6.9282 -7.10543e-15 0 0
M  V30 6 C 6.06218 -0.5 0 0
M  V30 7 C 5.19615 -3.55271e-15 0 0
M  V30 8 C 5.19615 1 0 0
M  V30 9 C 6.06218 1.5 0 0
M  V30 10 C 6.9282 1 0 0
M  V30 11 O 6.06218 2.5 0 0
M  V30 12 C 6.9282 3 0 0
M  V30 13 O 6.9282 4 0 0
M  V30 14 C 7.79423 2.5 0 0
M  V30 15 C 8.66025 3 0 0
M  V30 16 C 9.52628 2.5 0 0
M  V30 17 C 9.52628 1.5 0 0
M  V30 18 C 10.3923 1 0 0
M  V30 19 C 11.2583 1.5 0 0
M  V30 20 C 11.2583 2.5 0 0
M  V30 21 C 10.3923 3 0 0
M  V30 22 O 12.1244 1 0 0
M  V30 23 O 10.3923 -1.24345e-14 0 0
M  V30 24 O 4.33013 1.5 0 0
M  V30 25 O 4.33013 -0.5 0 0
M  V30 26 C 3.4641 -1.55431e-15 0 0
M  V30 27 O 3.4641 1 0 0
M  V30 28 C 2.59808 -0.5 0 0
M  V30 29 C 1.73205 -8.32667e-16 0 0
M  V30 30 C 0.866025 -0.5 0 0
M  V30 31 C 0.866025 -1.5 0 0
M  V30 32 C 9.99201e-16 -2 0 0
M  V30 33 C -0.866025 -1.5 0 0
M  V30 34 C -0.866025 -0.5 0 0
M  V30 35 C 0 0 0 0
M  V30 36 O -1.73205 -2 0 0
M  V30 37 O 3.33067e-15 -3 0 0
M  V30 38 O 6.79768 -0.991445 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 38
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 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 26 28
M  V30 31 2 28 29
M  V30 32 1 29 30
M  V30 33 1 30 35
M  V30 34 2 30 31
M  V30 35 1 31 32
M  V30 36 2 32 33
M  V30 37 1 32 37
M  V30 38 1 33 34
M  V30 39 1 33 36
M  V30 40 2 34 35
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
金银花	Honeysuckle Flower	Flos Lonicerae
六棱菊	Winged Laggera	Laggera alata
野菊	Indian Wild Chrysanthemum Equivalent plant: Chrysa	Chrysanthemum indicum

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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