CAS号:479-98-1-桃叶珊瑚苷 - Aucubin-科华智慧

1. 主信息

英文名:	Aucubin
中文名:	桃叶珊瑚苷
CAS编号:	479-98-1
化学分子式：	C₁₅H₂₂O₉
化学分子量：	346.33 g/mol
SMILES：	C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
来源：	桃叶珊瑚
结构类型：	单萜类
其它名称或标识：	aucubin aucubuside

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%	150	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 46 48 0 1 0 0 0 0 0999 V2000 0.0746 -0.8986 -0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 0.7809 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -2.2001 0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2519 1.0260 0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 -2.7421 -0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 -1.4162 -0.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 0.8193 0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 1.1012 -3.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 3.1132 1.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -0.4442 -0.6268 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6090 -0.6088 0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0675 -0.9002 0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8595 0.7608 0.8509 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3258 1.0394 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -0.6258 0.0233 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4256 -1.3337 -0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7700 -0.9713 -0.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1726 1.6900 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 0.5409 0.1231 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6701 1.1240 0.8074 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5194 -1.7224 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 1.6495 -1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 -2.4276 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7338 2.6459 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -1.0154 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 -0.8476 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -0.1879 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 0.8582 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 -1.0182 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -1.0916 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -1.4853 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 2.7598 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 1.0089 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 0.7343 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 -1.9974 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 1.4670 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 2.7345 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -3.2905 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 3.0886 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 2.9815 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6594 0.3450 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -2.9782 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -2.3736 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 0.4176 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 1.2926 -3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 4.0831 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 22 1 0 0 0 0 8 45 1 0 0 0 0 9 24 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 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)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1

4.3 InChlKey

RJWJHRPNHPHBRN-FKVJWERZSA-N

4.4 Canonical SMILES

C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 3.10862e-15 0 0
M  V30 2 C -2.59808 -0.5 0 0
M  V30 3 O -1.73205 3.21965e-15 0 0
M  V30 4 C -1.73205 1 0 0
M  V30 5 C -2.59808 1.5 0 0
M  V30 6 C -3.4641 1 0 0
M  V30 7 C -4.20725 1.66913 0 0
M  V30 8 C -3.80051 2.58268 0 0
M  V30 9 C -2.80599 2.47815 0 0
M  V30 10 C -2.13686 3.22129 0 0
M  V30 11 O -1.15871 3.01338 0 0
M  V30 12 O -5.18539 1.46122 0 0
M  V30 13 O -0.866025 1.5 0 0
M  V30 14 C 4.996e-16 1 0 0
M  V30 15 C 0.866025 1.5 0 0
M  V30 16 C 1.73205 1 0 0
M  V30 17 C 1.73205 -1.44329e-15 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 O -0 -0 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 O -3.33067e-15 -2 0 0
M  V30 22 O 2.59808 -0.5 0 0
M  V30 23 O 2.59808 1.5 0 0
M  V30 24 O 0.866025 2.5 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 4
M  V30 5 1 4 5
M  V30 6 1 4 13
M  V30 7 1 5 9
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 12
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 13 14
M  V30 16 1 14 19
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 15 24
M  V30 20 1 16 17
M  V30 21 1 16 23
M  V30 22 1 17 18
M  V30 23 1 17 22
M  V30 24 1 18 19
M  V30 25 1 18 20
M  V30 26 1 20 21
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
阿拉伯婆婆纳	Iran Speedwell	Veronica persica
长叶车前	Buckhorn Plantain	Plantago lanceolata
车前	Asiatic Plantain Equivalent plant: Plantago major	Plantago asiatica
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
车前与车前草	Herba Plantaginis	-
车前子	seed of Asiatic pantain	Semen Plantaginis
齿叶草	Lateripening Bartsia	Odontites serotina
川杜仲	Eucommia bark	Cortex Eucommiae
大车前	Rippleseed Plantain	Plantago major
大蒜	Garlic	Bulbus Allii

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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