CAS号:329361-25-3-7-O-甲基芦荟新甙A - 7-O-Methylaloeresin A-科华智慧

1. 主信息

英文名:	7-O-Methylaloeresin A
中文名:	7-O-甲基芦荟新甙A
CAS编号:	329361-25-3
化学分子式：	C₂₉H₃₀O₁₁
化学分子量：	554.5 g/mol
SMILES：	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC
来源：	-
结构类型：	-
其它名称或标识：	2-acetonyl-8-C-beta-D(2'-O-(E)-4-hydroxycinnamoyl)glucopyranosyl-7- methoxy-5-methylchromone 7-O-methylaloeresin A

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≥98%	1440	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 70 73 0 1 0 0 0 0 0999 V2000 3.8070 -0.6260 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -1.6154 0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 -4.1734 0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 -3.9579 1.7085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 1.2343 0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 -0.3167 1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 0.1095 -2.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -2.0142 -1.9533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 4.3638 -1.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 3.1622 3.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3860 -1.0272 0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -1.7725 -0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3887 -0.4679 0.3500 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2062 -2.9477 0.8036 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7338 -2.9901 0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3227 -1.6230 1.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9823 0.6785 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -1.6106 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 1.5075 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 0.9061 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 2.5598 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 2.7910 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 1.9600 -2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 -1.7640 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 3.4183 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 2.0415 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 3.8963 -3.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 3.0813 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 1.6452 2.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -1.5660 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 0.4143 -3.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 2.3558 3.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -1.6599 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3862 -1.4940 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 2.0299 5.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 -0.8259 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 -2.0052 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0809 -0.6689 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7239 -1.8483 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0744 -1.1802 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -1.9950 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 -0.1896 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 -2.9057 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 -3.3084 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -1.3393 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1450 -1.8223 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3103 -2.3368 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 -4.2298 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 -3.6785 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 2.1760 -3.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2807 -0.3302 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 3.9058 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 4.8717 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 3.7810 -3.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 3.6928 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 1.8966 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 0.5634 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -1.3683 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 0.2944 -4.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 1.4010 -3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.3188 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -1.8855 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 2.5733 5.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 0.9577 5.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 2.3292 5.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9988 -0.3934 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 -2.5299 -2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3484 -0.1436 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4885 -2.2515 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9344 -1.4409 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 48 1 0 0 0 0 4 15 1 0 0 0 0 4 49 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 18 1 0 0 0 0 6 51 1 0 0 0 0 7 20 1 0 0 0 0 7 31 1 0 0 0 0 8 24 2 0 0 0 0 9 25 2 0 0 0 0 10 32 2 0 0 0 0 11 40 1 0 0 0 0 11 70 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 50 1 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 38 1 0 0 0 0 36 66 1 0 0 0 0 37 39 2 0 0 0 0 37 67 1 0 0 0 0 38 40 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C29H30O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,21,25-26,28-30,32,35-36H,11,13H2,1-3H3/b9-6+/t21-,25-,26+,28+,29-/m1/s1

4.3 InChlKey

WRLXHKDQSQMWSH-ZTUNSOAWSA-N

4.4 Canonical SMILES

CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC

4.5 lsomeric SMILES

CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC

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
马氏芦荟	Marloth Aloe	Aloe marlothii
没药	Myrrh	Resi myrrhae;Myrrha

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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