CAS号:14259-55-3-去乙酰基车叶草苷酸 - Deacetylasperulosidic acid-科华智慧

1. 主信息

英文名:	Deacetylasperulosidic acid
中文名:	去乙酰基车叶草苷酸
CAS编号:	14259-55-3
化学分子式：	C₁₆H₂₂O₁₁
化学分子量：	390.34 g/mol
SMILES：	C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
来源：	巴戟天
结构类型：	单萜类
其它名称或标识：	-

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%	500	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 49 51 0 1 0 0 0 0 0999 V2000 0.5695 -0.4938 -1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -1.8313 -0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 0.6574 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 1.2129 1.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 -2.6887 -1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 -1.8456 -0.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 -0.1811 1.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 2.3294 -3.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 2.5319 2.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5905 -0.7158 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8848 -2.1941 1.6344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 0.3742 -1.0507 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0970 0.2797 -0.3821 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6549 -0.4783 -0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1858 1.4992 0.5571 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4351 1.8567 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -0.6310 -0.1802 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2467 2.4624 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 -1.0513 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 -1.3608 -0.9476 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0919 -1.4178 -0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4545 -0.0429 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2530 0.5891 1.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3844 2.5128 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -1.9815 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 2.0095 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 -1.4014 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 0.0489 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 0.4261 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -0.0226 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2087 1.8857 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -1.2263 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 3.5175 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 -0.8817 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 -2.1623 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 0.6023 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -0.0003 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 2.0977 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 3.5896 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -2.9841 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 2.6647 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 2.0331 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 2.0328 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 -3.1319 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 -1.8582 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 -0.7462 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 2.7695 -3.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 2.5016 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5019 -0.9239 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 20 1 0 0 0 0 5 44 1 0 0 0 0 6 21 1 0 0 0 0 6 45 1 0 0 0 0 7 22 1 0 0 0 0 7 46 1 0 0 0 0 8 24 1 0 0 0 0 8 47 1 0 0 0 0 9 26 1 0 0 0 0 9 48 1 0 0 0 0 10 27 1 0 0 0 0 10 49 1 0 0 0 0 11 27 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

4.2 InChl

InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1

4.3 InChlKey

ZVXWFPTVHBWJOU-YYFGDFGFSA-N

4.4 Canonical SMILES

C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.66654 1.08268 0 0
M  V30 2 C -3.67201 0.978148 0 0
M  V30 3 C -3.4641 -3.10862e-15 0 0
M  V30 4 C -4.33013 -0.5 0 0
M  V30 5 C -5.07327 0.169131 0 0
M  V30 6 O -6.05142 -0.0387811 0 0
M  V30 7 C -4.33013 -1.5 0 0
M  V30 8 C -3.4641 -2 0 0
M  V30 9 O -2.59808 -1.5 0 0
M  V30 10 C -2.59808 -0.5 0 0
M  V30 11 O -1.73205 -1.77636e-15 0 0
M  V30 12 C -0.866025 -0.5 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C 1.11022e-15 -2 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 0.866025 -0.5 0 0
M  V30 17 O 0 -0 0 0
M  V30 18 C 1.73205 3.33067e-16 0 0
M  V30 19 O 2.59808 -0.5 0 0
M  V30 20 O 1.73205 -2 0 0
M  V30 21 O 1.33227e-15 -3 0 0
M  V30 22 O -1.73205 -2 0 0
M  V30 23 C -5.19615 -2 0 0
M  V30 24 O -6.06218 -1.5 0 0
M  V30 25 O -5.19615 -3 0 0
M  V30 26 C -3.00288 1.72129 0 0
M  V30 27 O -2.02474 1.51338 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 1 2 26
M  V30 5 1 3 10
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 4 7
M  V30 9 1 5 6
M  V30 10 2 7 8
M  V30 11 1 7 23
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 17
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 22
M  V30 20 1 14 15
M  V30 21 1 14 21
M  V30 22 1 15 16
M  V30 23 1 15 20
M  V30 24 1 16 17
M  V30 25 1 16 18
M  V30 26 1 18 19
M  V30 27 2 23 24
M  V30 28 1 23 25
M  V30 29 1 26 27
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
巴戟天	Morindae Officilis Radix	-
白花蛇舌草	all - grass of Spreading Hedyotis	Herba Hedyotis Diffusae
海巴戟	Indianmulberry	Morinda citrifolia
鸡矢藤	Paederiae Scandentis Herba	-
交让木	Macropodous Daphniphyllum	Daphniphyllum macropodum
天竺黄	Chinese schinzostachyum Tabasheer	Concretio Silicea Bambusae
斜基粗叶木	Wallich Lasianthus	Lasianthus wallichii
杂交介质红豆杉	Media Yew (hybrid)	Ta xus x media
栀子	fruit of Cape Jasmine	Fructus Gardeniae

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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