CAS号:27741-01-1-京尼平苷酸 - Geniposidic acid-科华智慧

1. 主信息

英文名:	Geniposidic acid
中文名:	京尼平苷酸
CAS编号:	27741-01-1
化学分子式：	C₁₆H₂₂O₁₀
化学分子量：	374.34 g/mol
SMILES：	C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
来源：	车前
结构类型：	单萜类
其它名称或标识：	geniposidic 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	20mg	HPLC≥98%	120	点击购买	-20℃	现货	-
科华智慧	250mg	95%(HPLC)	784	点击购买	-20℃	现货	-
科华智慧	1g	95%(HPLC)	2384	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 48 50 0 1 0 0 0 0 0999 V2000 -0.4210 0.4017 -0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.6455 0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 1.7641 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 2.6113 -1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 1.8295 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 0.3126 1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -2.5817 -2.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -2.3939 2.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 0.5627 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 2.1216 1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -0.5036 -0.9051 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2073 -0.3945 -0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7778 0.4098 -0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2867 -1.5462 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -1.9707 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 0.6086 -0.1654 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6330 1.3093 -1.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9544 1.4352 -0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3144 -2.5303 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 0.9533 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 0.1022 0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1952 -0.5062 1.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4260 -2.6605 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 1.9063 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -1.8913 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 1.2963 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 -0.2529 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -0.5863 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.0185 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -1.2513 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 -1.9651 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 1.2501 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7868 0.7764 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8965 2.2201 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -3.5649 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -0.5843 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 0.1294 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 -2.2104 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -3.7191 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 2.9213 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 -2.5913 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -1.8591 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 3.1029 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 2.6634 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 0.9115 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -3.0098 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -2.4139 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6300 0.7645 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 43 1 0 0 0 0 5 18 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 23 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 26 1 0 0 0 0 9 48 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 25 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 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4aS,7aS)-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/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1

4.3 InChlKey

ZJDOESGVOWAULF-OGJQONSISA-N

4.4 Canonical SMILES

C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO

4.5 lsomeric SMILES

C1C=C([C@@H]2[C@H]1C(=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 26 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.07327 -0.169131 0 0
M  V30 2 C 4.66654 -1.08268 0 0
M  V30 3 C 3.67201 -0.978148 0 0
M  V30 4 C 3.4641 -1.77636e-15 0 0
M  V30 5 C 4.33013 0.5 0 0
M  V30 6 C 4.33013 1.5 0 0
M  V30 7 C 3.4641 2 0 0
M  V30 8 O 2.59808 1.5 0 0
M  V30 9 C 2.59808 0.5 0 0
M  V30 10 O 1.73205 -1.38778e-15 0 0
M  V30 11 C 0.866025 0.5 0 0
M  V30 12 C 0.866025 1.5 0 0
M  V30 13 C 2.77556e-15 2 0 0
M  V30 14 C -0.866025 1.5 0 0
M  V30 15 C -0.866025 0.5 0 0
M  V30 16 O 0 -0 0 0
M  V30 17 C -1.73205 2.05391e-15 0 0
M  V30 18 O -2.59808 0.5 0 0
M  V30 19 O -1.73205 2 0 0
M  V30 20 O 4.10783e-15 3 0 0
M  V30 21 O 1.73205 2 0 0
M  V30 22 C 5.19615 2 0 0
M  V30 23 O 6.06218 1.5 0 0
M  V30 24 O 5.19615 3 0 0
M  V30 25 C 3.00288 -1.72129 0 0
M  V30 26 O 3.3119 -2.67235 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 1 1 2
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 25
M  V30 6 1 4 9
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 22
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 16
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 12 21
M  V30 19 1 13 14
M  V30 20 1 13 20
M  V30 21 1 14 15
M  V30 22 1 14 19
M  V30 23 1 15 16
M  V30 24 1 15 17
M  V30 25 1 17 18
M  V30 26 2 22 23
M  V30 27 1 22 24
M  V30 28 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
白花蛇舌草	all - grass of Spreading Hedyotis	Herba Hedyotis Diffusae
车前子	seed of Asiatic pantain	Semen Plantaginis
玳玳花	Citrus Aurantium	-
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
杜仲	Eucommia bark	Cortex Eucommiae
杜仲叶	Eucommiae Folium	-
菲律宾石梓	Philippine Bushbeech	Gmelina philippensis
龙船花	Chinese Ixora	Ixora chinensis
梅花	Plum Flower	Flos Mume
肉苁蓉	Desertliving Cistanche	Herba Cistanches

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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