CAS号:22255-40-9-马钱苷酸 - Loganic acid-科华智慧

1. 主信息

英文名:	Loganic acid
中文名:	马钱苷酸
CAS编号:	22255-40-9
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：	香附子龙胆秦艽绣球大籽獐牙菜
结构类型：	单萜类
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%	240	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 0.3913 -0.1734 -0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 0.2539 1.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 2.2293 -0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 0.9539 -0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 -2.5585 -0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7603 -2.0164 -1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -0.1057 0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 -2.9353 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 -2.5566 2.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 3.0376 1.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 0.8516 -0.7836 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6069 -0.4535 -0.7394 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7150 1.9422 -0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1401 1.3584 -0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0140 0.0592 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 0.7076 -0.0317 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4504 -1.1312 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 3.2839 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 -0.3192 -0.1352 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5370 -0.7487 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -1.2658 -0.9868 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9385 -1.3604 -0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5264 0.0274 -0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5628 0.8808 0.6266 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2999 -2.2685 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 2.3075 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 1.0823 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 -1.1386 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 2.0954 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 1.1443 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 0.2616 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 -0.6409 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 1.6978 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 3.2173 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 4.0516 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 3.6222 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -0.7540 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -1.1832 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -0.9447 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9244 1.7577 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -1.9695 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 0.5058 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 0.4507 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 2.8043 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 2.3357 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -2.8640 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 -2.8867 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 0.7415 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -3.7065 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 3.9432 1.6493 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,7R,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-/m0/s1

4.3 InChlKey

JNNGEAWILNVFFD-CDJYTOATSA-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
长春花	Madagascar Periwinkle	Catharanthus roseus
川续断	Himalayan Teasel Equivalent plant: Dipsacus japoni	Dipsacus asperoides
粗茎秦艽	Thickstem Gentian	Gentiana crassicaulis
鸡子木	Racemose Adina	Sinoadina racemosa [Syn. Adina racemosa ]
金银花	Honeysuckle Flower	Flos Lonicerae
琉球蛇根草	Liukiu Ophiorrhiza	Ophiorrhiza liukiuensis
龙胆	Gentiae Radix Et Rhozima	-
马钱子	Nux Vomica	Semen Strychni
秦艽	root of Largeleaf Gentian	Radix Gentiae macrophyllae
忍冬藤	Japanese Honeysuckle Vine	Lonicera japonica

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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