CAS号:28371-16-6-芦荟苷B - Aloin B-科华智慧

1. 主信息

英文名:	Aloin B
中文名:	芦荟苷B
CAS编号:	28371-16-6
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：	10-(1,5'-anhydroglucosyl)aloe-emodin-9-anthrone alloin aloin aloin A aloin B

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%	1152	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 -1.9344 0.8837 0.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 2.0165 -1.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 2.3365 -2.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 3.0449 -1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 1.1533 2.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -1.4086 -1.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.5706 -1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 0.0137 -0.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 -3.3260 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 1.3177 0.6185 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3233 0.2843 1.2739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3054 1.4714 -0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3234 2.4103 -1.5277 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7552 2.0159 -1.1622 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8966 1.8309 0.3522 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0439 -1.0885 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 0.7185 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 -1.6928 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 1.3055 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 0.1185 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 -1.0280 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 -1.7659 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 1.7769 1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -2.9376 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 0.5745 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -3.0093 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 -3.5921 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 2.2282 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 1.6297 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 -3.7113 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 2.2851 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 0.2169 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 0.5103 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 3.4536 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 1.0903 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 2.7822 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 0.3256 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0686 1.9957 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 -1.3388 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 1.9562 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 2.2623 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 2.7225 -3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 3.1344 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -4.5602 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 3.0489 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 1.9941 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 0.5403 2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -4.7986 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9862 -3.4606 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 -3.0801 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 0.4746 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 -3.8002 0.2894 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

(10R)-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-WEZNYRQKSA-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

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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