CAS号:1415-73-2-芦荟苷A - Aloin A-科华智慧

1. 主信息

英文名:	Aloin A
中文名:	芦荟苷A
CAS编号:	1415-73-2
化学分子式：	C₂₁H₂₂O₉
化学分子量：	418.4 g/mol
SMILES：	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
来源：	芦荟
结构类型：	呫吨酮类
其它名称或标识：	barbaloin barbaloin, (S)-isomer barbaloin, beta-D-isomer barbaloin, monoglucoside isobarbaloin

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%	80	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	720	点击购买	2-8℃	现货	-
科华智慧	5g	≥95%	168	点击购买	2-8℃	现货	-
科华智慧	25g	≥95%	500	点击购买	2-8℃	现货	-
科华智慧	100g	≥95%	1600	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 52 55 0 1 0 0 0 0 0999 V2000 2.2871 0.7419 -0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 0.9108 1.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 0.8481 3.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 2.1848 1.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 1.6570 -2.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 -2.3719 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -0.8758 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -4.4391 0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 4.2910 -0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 0.9497 -0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0150 0.0877 -1.1476 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9677 0.5943 1.1501 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0420 1.3804 1.9021 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4007 1.2692 1.2085 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2740 1.5857 -0.2853 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4132 0.4196 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -1.3761 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -0.4303 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 1.3533 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 -2.2304 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 -1.7298 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 1.6270 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -1.8928 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -0.0760 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -3.5665 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 1.9783 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0239 1.1290 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 -3.2253 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 -4.0598 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 3.2658 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 2.0084 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.3112 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -0.4703 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 2.4327 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 0.2604 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 2.6318 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 0.3079 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3835 1.9921 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 2.2995 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 0.5335 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 -1.2728 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 1.0528 3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 3.0851 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0341 1.3997 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 -3.6115 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -5.0954 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 1.0852 -2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 3.5580 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 3.1937 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 -1.7245 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 -5.3107 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 4.2576 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 50 1 0 0 0 0 8 25 1 0 0 0 0 8 51 1 0 0 0 0 9 30 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

4.2 InChl

InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1

4.3 InChlKey

AFHJQYHRLPMKHU-OSYMLPPYSA-N

4.4 Canonical SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO

4.5 lsomeric SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 -4.5 0 0
M  V30 2 C 5.72533e-15 -4 0 0
M  V30 3 C 4.57156e-15 -3 0 0
M  V30 4 C 0.866025 -2.5 0 0
M  V30 5 C 1.73205 -3 0 0
M  V30 6 C 1.73205 -4 0 0
M  V30 7 O 2.59808 -2.5 0 0
M  V30 8 C 0.866025 -1.5 0 0
M  V30 9 O 1.73205 -1 0 0
M  V30 10 C 1.59787e-15 -1 0 0
M  V30 11 C -0.866025 -1.5 0 0
M  V30 12 C -0.866025 -2.5 0 0
M  V30 13 C -1.73205 -3 0 0
M  V30 14 C -1.73205 -4 0 0
M  V30 15 C -2.59808 -4.5 0 0
M  V30 16 C -3.4641 -4 0 0
M  V30 17 C -3.4641 -3 0 0
M  V30 18 O -2.59808 -2.5 0 0
M  V30 19 C -4.33013 -2.5 0 0
M  V30 20 O -5.19615 -3 0 0
M  V30 21 O -4.33013 -4.5 0 0
M  V30 22 O -2.59808 -5.5 0 0
M  V30 23 O -0.866025 -4.5 0 0
M  V30 24 C -1.73205 -1 0 0
M  V30 25 C -1.73205 -2.44249e-15 0 0
M  V30 26 C -0.866025 0.5 0 0
M  V30 27 C -0 -0 0 0
M  V30 28 O 0.866025 0.5 0 0
M  V30 29 C -2.59808 0.5 0 0
M  V30 30 O -2.59808 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 1 3 12
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 8
M  V30 8 2 5 6
M  V30 9 1 5 7
M  V30 10 2 8 9
M  V30 11 1 8 10
M  V30 12 1 10 27
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 24
M  V30 16 1 12 13
M  V30 17 1 13 18
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 14 23
M  V30 21 1 15 16
M  V30 22 1 15 22
M  V30 23 1 16 17
M  V30 24 1 16 21
M  V30 25 1 17 18
M  V30 26 1 17 19
M  V30 27 1 19 20
M  V30 28 2 24 25
M  V30 29 1 25 26
M  V30 30 1 25 29
M  V30 31 2 26 27
M  V30 32 1 27 28
M  V30 33 1 29 30
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
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
倒扣草	Achyranthis Asperae Herba	-
番泻叶	Sen leaf	Folium Sene
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