CAS号:2450-53-5-异绿原酸A - Isochlorogenic acid A-科华智慧

1. 主信息

英文名:	Isochlorogenic acid A
中文名:	异绿原酸A
CAS编号:	2450-53-5
化学分子式：	C₂₅H₂₄O₁₂
化学分子量：	516.4 g/mol
SMILES：	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O
来源：	-
结构类型：	-
其它名称或标识：	(3R,5R)-3,5-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl))-1,4-dihydroxy-cyclohexanecarboxylic acid 3,5-DCQA 3,5-di-O-caffeoylquinic acid 3,5-dicaffeoylquinic acid 3,5-H56:H75dicaffeoyl-epi-quinic 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%	800	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 61 63 0 1 0 0 0 0 0999 V2000 -2.2473 0.9377 -0.6362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 1.0805 -0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 2.1366 1.5937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 0.3860 -2.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 5.2638 0.9426 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 4.4874 2.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -0.4302 1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 1.9925 -2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4198 -2.5817 1.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 -1.9803 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3635 -2.1291 -0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 -4.2925 1.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 3.0481 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 1.2779 -0.3633 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2549 2.1095 -1.4599 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8863 2.5001 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 3.3164 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 1.5785 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 4.3193 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 0.0729 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 1.1506 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -0.1586 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 0.0119 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 -0.9823 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4289 -0.1478 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4114 -1.2842 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2452 -1.2318 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2662 -1.7957 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6316 -1.0966 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8849 -1.0585 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 -2.3932 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5945 -2.0813 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4043 -2.1227 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2133 -1.3442 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4044 -3.4193 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0681 -1.8555 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7907 -3.2841 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 0.4323 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6302 2.4207 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 2.2273 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 3.2684 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 3.6010 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 4.1616 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 2.3087 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 2.4576 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 0.5992 -3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 6.1029 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5501 0.3760 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 -0.6436 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 -1.4724 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9701 0.5575 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9011 -1.9723 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -0.1920 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2513 -0.6808 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -2.5508 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5685 -1.1677 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 -4.3208 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9216 -2.6725 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0039 -1.1155 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5113 -1.9103 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 -5.0141 1.5630 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 45 1 0 0 0 0 4 18 1 0 0 0 0 4 46 1 0 0 0 0 5 19 1 0 0 0 0 5 47 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 32 1 0 0 0 0 9 58 1 0 0 0 0 10 33 1 0 0 0 0 10 59 1 0 0 0 0 11 36 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 61 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 38 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 52 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 34 2 0 0 0 0 30 54 1 0 0 0 0 31 35 2 0 0 0 0 31 55 1 0 0 0 0 32 36 2 0 0 0 0 33 37 2 0 0 0 0 34 36 1 0 0 0 0 34 56 1 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1

4.3 InChlKey

KRZBCHWVBQOTNZ-RDJMKVHDSA-N

4.4 Canonical SMILES

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O

4.5 lsomeric SMILES

C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O

4.6 SDF文件

补充中

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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
丁公藤	Stem of Taiwan Erycibe	Caulis Erycibes
红芪	Hedysari Radix	-
金银花	Honeysuckle Flower	Flos Lonicerae
细毡毛忍冬	Shortbraet Honeysuckle	Lonicera similis

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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