CAS号:122413-01-8-鸡屎藤苷酸甲酯 - Paederosidic acid methyl ester-科华智慧

1. 主信息

英文名:	Paederosidic acid methyl ester
中文名:	鸡屎藤苷酸甲酯
CAS编号:	122413-01-8
化学分子式：	C₁₉H₂₆O₁₂S
化学分子量：	478.5 g/mol
SMILES：	COC(=O)C1=COC(C2C1C(C=C2COC(=O)SC)O)OC3C(C(C(C(O3)CO)O)O)O
来源：	鸡矢藤
结构类型：	单萜类
其它名称或标识：	paederosidic acid methyl ester

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%	960	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 58 60 0 1 0 0 0 0 0999 V2000 0.8116 5.3897 -1.3680 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -0.2849 -0.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -1.6001 -1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 -0.8353 0.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -1.0212 2.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 -1.7633 -2.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 -1.8783 -2.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -2.7471 0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 3.2740 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 -0.3052 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4154 -1.2941 3.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1926 -2.5827 -0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 4.1190 0.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 0.5913 -0.2414 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9613 0.2258 0.1041 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6315 -0.6620 -0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0377 0.2461 1.6438 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0933 1.3871 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 1.1944 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 -1.0414 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -1.2227 -0.5285 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7561 -1.2405 -1.5907 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9362 -2.1094 -1.1551 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3765 -1.7711 0.2693 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1759 -1.7496 1.2182 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1063 2.2656 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 -1.8161 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 -1.4265 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 -1.3002 2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 4.1592 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9745 -0.5194 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 6.3192 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 1.2217 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 1.0611 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 -1.1823 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 0.5993 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 1.6478 2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -2.2263 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 -0.2202 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -3.1745 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 -0.8002 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -2.7452 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 2.7440 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 1.6724 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 -2.6965 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 -0.9200 3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -1.9737 3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 -0.2814 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -2.6698 -2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2733 -0.9344 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -3.6105 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -1.0001 4.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3146 -0.9940 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2374 -1.1315 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4627 0.4540 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 7.1355 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 5.6727 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 6.7466 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 32 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 46 1 0 0 0 0 6 22 1 0 0 0 0 6 49 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 24 1 0 0 0 0 8 51 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 31 1 0 0 0 0 11 29 1 0 0 0 0 11 52 1 0 0 0 0 12 28 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 33 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 37 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 29 47 1 0 0 0 0 29 48 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 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (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-carboxylate

4.2 InChl

InChI=1S/C19H26O12S/c1-27-16(25)8-6-28-17(31-18-15(24)14(23)13(22)10(4-20)30-18)11-7(3-9(21)12(8)11)5-29-19(26)32-2/h3,6,9-15,17-18,20-24H,4-5H2,1-2H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1

4.3 InChlKey

JNDNZIPLLDTLQK-DILZHRMZSA-N

4.4 Canonical SMILES

COC(=O)C1=COC(C2C1C(C=C2COC(=O)SC)O)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2COC(=O)SC)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 32 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 0.5 0 0
M  V30 2 O 5.19615 -8.88178e-16 0 0
M  V30 3 C 4.33013 0.5 0 0
M  V30 4 O 4.33013 1.5 0 0
M  V30 5 C 3.4641 -4.44089e-16 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 O 1.73205 -1.22125e-15 0 0
M  V30 8 C 1.73205 -1 0 0
M  V30 9 C 2.59808 -1.5 0 0
M  V30 10 C 3.4641 -1 0 0
M  V30 11 C 4.20725 -1.66913 0 0
M  V30 12 C 3.80051 -2.58268 0 0
M  V30 13 C 2.80599 -2.47815 0 0
M  V30 14 C 2.13686 -3.22129 0 0
M  V30 15 O 1.15871 -3.01338 0 0
M  V30 16 C 0.489579 -3.75653 0 0
M  V30 17 O -0.488569 -3.54861 0 0
M  V30 18 S 0.798596 -4.70758 0 0
M  V30 19 C 0.129465 -5.45073 0 0
M  V30 20 O 5.18539 -1.46122 0 0
M  V30 21 O 0.866025 -1.5 0 0
M  V30 22 C -5.55112e-17 -1 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -1.73205 -1 0 0
M  V30 25 C -1.73205 -4.44089e-16 0 0
M  V30 26 C -0.866025 0.5 0 0
M  V30 27 O 0 -0 0 0
M  V30 28 C -0.866025 1.5 0 0
M  V30 29 O -5.55112e-16 2 0 0
M  V30 30 O -2.59808 0.5 0 0
M  V30 31 O -2.59808 -1.5 0 0
M  V30 32 O -0.866025 -2.5 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 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 21
M  V30 11 1 9 13
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 11 20
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 18
M  V30 22 1 18 19
M  V30 23 1 21 22
M  V30 24 1 22 27
M  V30 25 1 22 23
M  V30 26 1 23 24
M  V30 27 1 23 32
M  V30 28 1 24 25
M  V30 29 1 24 31
M  V30 30 1 25 26
M  V30 31 1 25 30
M  V30 32 1 26 27
M  V30 33 1 26 28
M  V30 34 1 28 29
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