CAS号:38412-46-3-芦荟宁A - Aloenin-科华智慧

1. 主信息

英文名:	Aloenin
中文名:	芦荟宁A
CAS编号:	38412-46-3
化学分子式：	C₁₉H₂₂O₁₀
化学分子量：	410.4 g/mol
SMILES：	CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	aloenin

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%	1280	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 51 53 0 1 0 0 0 0 0999 V2000 -1.6954 0.1527 0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 0.6765 -1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 -2.0941 -1.7252 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 -1.2125 0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 -0.0876 -3.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 0.8234 3.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -0.5113 -1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 5.2082 -0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 -3.2431 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 -2.1145 -2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 -0.8991 -1.1093 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7455 -1.1329 0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4124 -0.5637 -1.6646 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0018 0.0064 1.1017 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7283 0.5223 -0.8343 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8355 -0.2619 2.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 1.6083 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 1.2572 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 2.9368 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 2.2333 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 -0.1488 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 3.9129 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 3.5611 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 1.8956 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6697 -1.0465 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -2.3911 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -1.7851 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 -2.7636 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 -4.5389 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -0.1092 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 -2.0942 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -1.4662 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5387 0.9579 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 1.4669 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -0.3556 3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 -1.1709 2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1523 -2.2869 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 -0.3611 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 0.7137 -2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 0.8996 2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 3.2327 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 4.3258 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 1.4138 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 1.2336 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 2.7897 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -0.7844 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 5.7469 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -3.7525 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 -4.5572 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 -5.1582 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -5.0140 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 8 22 1 0 0 0 0 8 47 1 0 0 0 0 9 26 1 0 0 0 0 9 29 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6-[4-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one

4.2 InChl

InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1

4.3 InChlKey

KFJNVVJUICKJEQ-LQDZTQBFSA-N

4.4 Canonical SMILES

CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)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 29 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 4.5 0 0
M  V30 2 C -1.73205 4 0 0
M  V30 3 C -0.866025 4.5 0 0
M  V30 4 C -1.9984e-15 4 0 0
M  V30 5 C -1.9984e-15 3 0 0
M  V30 6 C -0.866025 2.5 0 0
M  V30 7 C -1.73205 3 0 0
M  V30 8 C -2.59808 2.5 0 0
M  V30 9 C -2.59808 1.5 0 0
M  V30 10 C -3.4641 1 0 0
M  V30 11 C -4.33013 1.5 0 0
M  V30 12 C -4.33013 2.5 0 0
M  V30 13 O -5.19615 3 0 0
M  V30 14 O -3.4641 3 0 0
M  V30 15 O -3.4641 -2.66454e-15 0 0
M  V30 16 C -4.33013 -0.5 0 0
M  V30 17 O -0.866025 1.5 0 0
M  V30 18 C -1.05471e-15 1 0 0
M  V30 19 C 0.866025 1.5 0 0
M  V30 20 C 1.73205 1 0 0
M  V30 21 C 1.73205 1.66533e-15 0 0
M  V30 22 C 0.866025 -0.5 0 0
M  V30 23 O 0 -0 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 O 1.77636e-15 -2 0 0
M  V30 26 O 2.59808 -0.5 0 0
M  V30 27 O 2.59808 1.5 0 0
M  V30 28 O 0.866025 2.5 0 0
M  V30 29 O 0.866025 4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 29
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 6 17
M  V30 10 1 7 8
M  V30 11 1 8 14
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 15
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 12 14
M  V30 19 1 15 16
M  V30 20 1 17 18
M  V30 21 1 18 23
M  V30 22 1 18 19
M  V30 23 1 19 20
M  V30 24 1 19 28
M  V30 25 1 20 21
M  V30 26 1 20 27
M  V30 27 1 21 22
M  V30 28 1 21 26
M  V30 29 1 22 23
M  V30 30 1 22 24
M  V30 31 1 24 25
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
芦荟	Aloe	Aloe

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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