CAS号:495-02-3-橙皮油素 - Auraptene-科华智慧

1. 主信息

英文名:	Auraptene
中文名:	橙皮油素
CAS编号:	495-02-3
化学分子式：	C₁₉H₂₂O₃
化学分子量：	298.4 g/mol
SMILES：	CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C
来源：	酸橙酒饼簕
结构类型：	香豆素类
其它名称或标识：	7-(geranyloxy)coumarin 7-geranyloxycoumarin aurapten auraptene

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%	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 44 45 0 0 0 0 0 0 0999 V2000 -0.4637 -0.4277 -1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -1.0603 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3182 -1.3446 0.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 -2.0171 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 -0.7698 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 -1.7952 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 -1.9405 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 0.3842 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 -1.7720 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -1.4175 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 1.6358 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 0.0938 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 1.1709 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -0.1909 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 -0.7439 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 1.4590 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 2.0000 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 2.6646 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 2.1360 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 1.6802 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 0.8503 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -0.5953 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 -2.8254 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 -2.3700 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1137 -0.5161 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3767 -1.0245 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 -2.2069 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 0.1560 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 -2.4379 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -2.0784 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 -1.2715 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 -0.4780 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 -2.1969 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -1.8067 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 2.1094 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 3.0677 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 3.5156 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 2.2652 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 3.0284 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 2.4268 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 1.4061 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 3.0154 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 2.7401 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 1.2231 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one

4.2 InChl

InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+

4.3 InChlKey

RSDDHGSKLOSQFK-RVDMUPIBSA-N

4.4 Canonical SMILES

CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C

4.5 lsomeric SMILES

CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 6 0 0
M  V30 2 C -4.33013 5.5 0 0
M  V30 3 C -4.33013 4.5 0 0
M  V30 4 C -5.19615 4 0 0
M  V30 5 C -5.19615 3 0 0
M  V30 6 C -4.33013 2.5 0 0
M  V30 7 C -4.33013 1.5 0 0
M  V30 8 C -3.4641 1 0 0
M  V30 9 O -3.4641 -4.21885e-15 0 0
M  V30 10 C -2.59808 -0.5 0 0
M  V30 11 C -1.73205 -1.9984e-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 -1.73205 -2 0 0
M  V30 15 C -2.59808 -1.5 0 0
M  V30 16 C 2.88658e-15 -2 0 0
M  V30 17 C 0.866025 -1.5 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 O 1.73205 1.22125e-15 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 C -3.4641 3 0 0
M  V30 22 C -3.4641 6 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 22
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 6 21
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 15
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 12 20
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 13 16
M  V30 19 2 14 15
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 20
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
东风橘根	Boxleaf Atalantia Root	Atalantia buxifolia [Syn. Severinia buxifolia ]
枸橘核	Trifoliate-orange Seed	Poncirus trifoliata
化橘红	Pummelo Peel	Exocarpium Citri grandis
黄柏	Amur Corktree Equivalent plant: Phellodendron chin	Phellodendron amurense
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii
青椒	Peppertree Pricklyash	Zanthoxylum schinifolium
枳实	immature fruit of Seville orange	Fructus Aurantii Immaturus

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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