CAS号:14259-45-1-车叶草苷 - Asperuloside-科华智慧

1. 主信息

英文名:	Asperuloside
中文名:	车叶草苷
CAS编号:	14259-45-1
化学分子式：	C₁₈H₂₂O₁₁
化学分子量：	414.4 g/mol
SMILES：	CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O
来源：	鸡矢藤
结构类型：	单萜类
其它名称或标识：	asperuloside

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%	345	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	2400	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 54 0 1 0 0 0 0 0999 V2000 5.0003 -1.0512 0.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 -1.3372 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -1.1075 -1.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 0.1039 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 3.0134 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -3.5255 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 -2.7165 1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 -0.4474 -0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0795 -2.6751 -1.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 2.4758 -1.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 4.7327 -0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -1.0075 0.9314 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5919 0.0535 0.7006 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9715 -0.2853 1.2017 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5261 -0.4666 -0.2946 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4325 1.2453 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 -1.6871 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 1.0572 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -1.2385 -0.1527 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4667 -1.9151 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -2.1874 0.6327 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2389 -1.7070 -1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 2.4740 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 -2.0340 0.2145 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4828 -0.5635 0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4717 0.2763 -0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8043 1.7638 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 4.1525 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 4.6040 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -1.7366 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 0.3001 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 -0.1919 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 0.4183 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 1.7847 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -1.5366 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 -2.0172 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 -2.0857 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 2.2359 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 3.2272 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 -2.5096 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 -0.1950 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 -0.0216 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 2.1362 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 1.9784 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 -3.5867 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8223 -2.5897 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 -0.7661 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 2.2721 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 4.8518 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 3.8187 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 5.4972 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 21 1 0 0 0 0 6 45 1 0 0 0 0 7 24 1 0 0 0 0 7 46 1 0 0 0 0 8 25 1 0 0 0 0 8 47 1 0 0 0 0 9 20 2 0 0 0 0 10 27 1 0 0 0 0 10 48 1 0 0 0 0 11 28 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 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

[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate

4.2 InChl

InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1

4.3 InChlKey

IBIPGYWNOBGEMH-DILZHRMZSA-N

4.4 Canonical SMILES

CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.37348 -1.73386 0 0
M  V30 2 C -0.373484 -1.73386 0 0
M  V30 3 O 0.126516 -0.867835 0 0
M  V30 4 O 0.126516 -2.59989 0 0
M  V30 5 C 1.12652 -2.59989 0 0
M  V30 6 C 1.62652 -1.73386 0 0
M  V30 7 C 2.62104 -1.62933 0 0
M  V30 8 C 2.82895 -0.651184 0 0
M  V30 9 C 1.96292 -0.151184 0 0
M  V30 10 C 1.21978 -0.820315 0 0
M  V30 11 C 0.599237 -0.244535 0 0
M  V30 12 O 0.662497 0.599618 0 0
M  V30 13 C 1.36192 1.07648 0 0
M  V30 14 C 2.17084 0.826964 0 0
M  V30 15 C 3.16536 0.931492 0 0
M  V30 16 O 3.66536 1.79752 0 0
M  V30 17 O 3.57209 0.0179467 0 0
M  V30 18 O 0.849411 1.47122 0 0
M  V30 19 C 0.849411 0.490407 0 0
M  V30 20 C 1.69882 -1.51239e-16 0 0
M  V30 21 C 1.69882 -0.980815 0 0
M  V30 22 C 0.849411 -1.47122 0 0
M  V30 23 C -3.02479e-16 -0.980815 0 0
M  V30 24 O 0 -0 0 0
M  V30 25 C -0.849411 -1.47122 0 0
M  V30 26 O -1.69882 -0.980815 0 0
M  V30 27 O 0.849411 -2.45204 0 0
M  V30 28 O 2.54823 -1.47122 0 0
M  V30 29 O 2.54823 0.490407 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 10
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 1 8 17
M  V30 10 1 8 9
M  V30 11 1 9 14
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 11 18
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 1 18 19
M  V30 22 1 19 24
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 20 29
M  V30 26 1 21 22
M  V30 27 1 21 28
M  V30 28 1 22 23
M  V30 29 1 22 27
M  V30 30 1 23 24
M  V30 31 1 23 25
M  V30 32 1 25 26
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	-
八仙草	Catchweed Bedstraw	Galium aparine
白花蛇舌草	all - grass of Spreading Hedyotis	Herba Hedyotis Diffusae
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
大车前	Rippleseed Plantain	Plantago major
杜仲叶	Eucommiae Folium	-
耳草	Auricled Hedyotis	Hedyotis auricularia
鸡矢藤	-	-
鸡矢藤	Paederiae Scandentis Herba	-
交让木	Macropodous Daphniphyllum	Daphniphyllum macropodum

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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