CAS号:18842-98-3-鸡屎藤苷酸 - Paederosidic acid-科华智慧

1. 主信息

英文名:	Paederosidic acid
中文名:	鸡屎藤苷酸
CAS编号:	18842-98-3
化学分子式：	C₁₈H₂₄O₁₂S
化学分子量：	464.4 g/mol
SMILES：	CSC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	鸡矢藤
结构类型：	单萜类
其它名称或标识：	paederosidic acid

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	10mg	HPLC≥98%	480	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 55 57 0 1 0 0 0 0 0999 V2000 0.4248 5.3932 -1.3613 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 -0.2842 -0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 -1.6596 -1.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 -0.7879 0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 -1.1419 2.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 -1.7060 -2.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 -1.7287 -1.9857 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1700 -2.5948 0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 3.2477 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -1.2457 3.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7776 -0.5313 -0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3372 -2.7673 -0.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 4.1587 0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 0.5180 -0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1913 0.1032 0.0556 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8269 -0.7053 -0.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2862 0.1171 1.5944 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3732 1.3238 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 1.1006 1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -1.1759 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -1.1896 -0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5909 -1.1682 -1.5752 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7941 -1.9985 -1.1277 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2063 -1.6494 0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9947 -1.6701 1.2373 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2036 2.2416 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 -1.9205 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -1.2113 2.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 -1.6077 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 4.1674 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 6.3728 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 1.1508 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 0.9177 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -1.2241 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 0.4369 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 1.5547 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -2.2075 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 -0.1368 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 -3.0709 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -0.6621 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -2.6806 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 1.6790 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 2.7209 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -2.8087 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 -1.0444 3.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 -1.8611 3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 -0.1798 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -2.6226 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 -0.7778 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 -3.4726 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 -0.9450 4.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7261 -0.7812 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 5.7558 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 6.7997 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 7.1911 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 17 1 0 0 0 0 5 45 1 0 0 0 0 6 22 1 0 0 0 0 6 48 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 26 1 0 0 0 0 9 30 1 0 0 0 0 10 28 1 0 0 0 0 10 51 1 0 0 0 0 11 29 1 0 0 0 0 11 52 1 0 0 0 0 12 29 2 0 0 0 0 13 30 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 36 1 0 0 0 0 20 27 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 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 28 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 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-(methylsulfanylcarbonyloxymethyl)-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/C18H24O12S/c1-31-18(26)28-4-6-2-8(20)11-7(15(24)25)5-27-16(10(6)11)30-17-14(23)13(22)12(21)9(3-19)29-17/h2,5,8-14,16-17,19-23H,3-4H2,1H3,(H,24,25)/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

4.3 InChlKey

ICTKKPLVSHVNDV-FCVLBCLDSA-N

4.4 Canonical SMILES

CSC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

CSC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.92993 4.57446 0 0
M  V30 2 S 2.95179 4.36655 0 0
M  V30 3 C 2.64277 3.41549 0 0
M  V30 4 O 1.66462 3.20758 0 0
M  V30 5 O 3.3119 2.67235 0 0
M  V30 6 C 3.00288 1.72129 0 0
M  V30 7 C 3.67201 0.978148 0 0
M  V30 8 C 4.66654 1.08268 0 0
M  V30 9 C 5.07327 0.169131 0 0
M  V30 10 C 4.33013 -0.5 0 0
M  V30 11 C 3.4641 -1.22125e-15 0 0
M  V30 12 C 2.59808 -0.5 0 0
M  V30 13 O 2.59808 -1.5 0 0
M  V30 14 C 3.4641 -2 0 0
M  V30 15 C 4.33013 -1.5 0 0
M  V30 16 C 5.19615 -2 0 0
M  V30 17 O 5.19615 -3 0 0
M  V30 18 O 6.06218 -1.5 0 0
M  V30 19 O 1.73205 -5.55112e-16 0 0
M  V30 20 C 0.866025 -0.5 0 0
M  V30 21 C 0.866025 -1.5 0 0
M  V30 22 C 3.33067e-16 -2 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -0.866025 -0.5 0 0
M  V30 25 O 0 -0 0 0
M  V30 26 C -1.73205 7.21645e-16 0 0
M  V30 27 O -2.59808 -0.5 0 0
M  V30 28 O -1.73205 -2 0 0
M  V30 29 O 2.22045e-16 -3 0 0
M  V30 30 O 1.73205 -2 0 0
M  V30 31 O 6.05142 -0.0387811 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 11
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 9 31
M  V30 12 1 10 15
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 12 19
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 18
M  V30 22 1 19 20
M  V30 23 1 20 25
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 21 30
M  V30 27 1 22 23
M  V30 28 1 22 29
M  V30 29 1 23 24
M  V30 30 1 23 28
M  V30 31 1 24 25
M  V30 32 1 24 26
M  V30 33 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

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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