CAS号:82509-41-9-8-表马钱子苷酸 - 8-Epiloganic acid-科华智慧

1. 主信息

英文名:	8-Epiloganic acid
中文名:	8-表马钱子苷酸
CAS编号:	82509-41-9
化学分子式：	C₁₆H₂₄O₁₀
化学分子量：	376.36 g/mol
SMILES：	CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	8-epiloganic acid loganic 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%	1728	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 50 52 0 1 0 0 0 0 0999 V2000 0.5318 0.9724 0.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 1.8799 -0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -3.5213 1.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -0.4307 -0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 2.5781 1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 1.0332 1.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -0.4342 -1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4880 0.0997 -0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0630 1.9858 -1.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 -2.1032 -2.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 0.0728 1.2594 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0540 -0.1339 0.5713 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3997 -1.3431 1.7902 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8262 -2.2586 0.6365 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9769 -1.5316 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 0.6725 0.2755 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3528 0.9543 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 -1.6181 2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 0.8845 0.1454 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4385 1.8603 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 1.2114 0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1999 0.9940 0.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1980 -0.3664 -0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8941 -0.5788 -1.2747 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7067 1.0966 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 -1.9759 -1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 0.7642 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 -0.1481 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 -1.5234 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 -2.4297 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 -2.0637 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 -1.4722 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 -0.0505 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 -2.5868 2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 -1.6704 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 -0.8563 2.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 1.6147 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 2.7082 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 0.6108 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 -3.3746 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 1.8008 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 -1.1551 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 0.1516 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 -2.7430 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 -2.1543 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 3.1288 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 0.3371 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 -1.3664 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4066 0.1613 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -3.0018 -2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 46 1 0 0 0 0 6 22 1 0 0 0 0 6 47 1 0 0 0 0 7 23 1 0 0 0 0 7 48 1 0 0 0 0 8 25 1 0 0 0 0 8 49 1 0 0 0 0 9 25 2 0 0 0 0 10 26 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

4.2 InChl

InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1

4.3 InChlKey

JNNGEAWILNVFFD-OZFVSFPVSA-N

4.4 Canonical SMILES

CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.13686 3.22129 0 0
M  V30 2 C 2.80599 2.47815 0 0
M  V30 3 C 3.80051 2.58268 0 0
M  V30 4 C 4.20725 1.66913 0 0
M  V30 5 C 3.4641 1 0 0
M  V30 6 C 2.59808 1.5 0 0
M  V30 7 C 1.73205 1 0 0
M  V30 8 O 1.73205 1.11022e-16 0 0
M  V30 9 C 2.59808 -0.5 0 0
M  V30 10 C 3.4641 -6.66134e-16 0 0
M  V30 11 C 4.33013 -0.5 0 0
M  V30 12 O 4.33013 -1.5 0 0
M  V30 13 O 5.19615 -3.10862e-15 0 0
M  V30 14 O 0.866025 1.5 0 0
M  V30 15 C 4.996e-16 1 0 0
M  V30 16 C -0.866025 1.5 0 0
M  V30 17 C -1.73205 1 0 0
M  V30 18 C -1.73205 1.22125e-15 0 0
M  V30 19 C -0.866025 -0.5 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 O -1.73205 -2 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 -0.866025 2.5 0 0
M  V30 26 O 4.30051 3.4487 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 26
M  V30 6 1 4 5
M  V30 7 1 5 10
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 14
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 14 15
M  V30 18 1 15 20
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 16 25
M  V30 22 1 17 18
M  V30 23 1 17 24
M  V30 24 1 18 19
M  V30 25 1 18 23
M  V30 26 1 19 20
M  V30 27 1 19 21
M  V30 28 1 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
菲律宾石梓	Philippine Bushbeech	Gmelina philippensis
干地黄	Adhesive Rehmannia Dried Root	Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h
雷公藤	root of common htreewingnut	radix tripterygii wilfordii
梅花	Plum Flower	Flos Mume
肉苁蓉	Desertliving Cistanche	Herba Cistanches
熟地黄	Prepared Rehmannia Root	Radix Rehmanniae Preparata

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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