CAS号:80-56-8-α-蒎烯 - alpha-PINENE-科华智慧

1. 主信息

英文名:	alpha-PINENE
中文名:	α-蒎烯
CAS编号:	80-56-8
化学分子式：	C₁₀H₁₆
化学分子量：	136.23 g/mol
SMILES：	CC1=CCC2CC1C2(C)C
来源：	-
结构类型：	单萜类
其它名称或标识：	2-pinene alpha-pinene alpha-pinene, pinene Wilt Pruf

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 26 27 0 1 0 0 0 0 0999 V2000 -1.1133 -0.3452 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 1.1256 -0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0976 -0.6847 -0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4540 0.4778 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 1.8049 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -0.3422 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 -0.9385 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -0.6351 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 0.8735 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 -1.3362 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 1.7643 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -1.6753 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 1.0340 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 0.2236 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 2.0669 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 2.7321 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -0.4986 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 -2.0202 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -0.7968 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.7161 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -0.1966 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 -0.2617 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 1.2106 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -1.5706 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -2.2624 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 -0.9624 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

4.2 InChl

InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3

4.3 InChlKey

GRWFGVWFFZKLTI-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CCC2CC1C2(C)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 11 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.36611 -1.90211 0 0
M  V30 2 C -0 -1.26811 0 0
M  V30 3 C 0.732165 -1.26811 0 0
M  V30 4 C 1.09825 -0.634055 0 0
M  V30 5 C 0.732165 -0 0 0
M  V30 6 C -0 -0 0 0
M  V30 7 C -0.365936 -0.634055 0 0
M  V30 8 C 0.366082 -0.634055 0 0
M  V30 9 C 1.09819 -1.90213 0 0
M  V30 10 C 1.83032 -0.634055 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 8
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 8 10
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
北苍术	Chinese Atractylodes	Atractylodes chinensis
枫香脂	Beautiful Sweetgum Resin	Resina Liquidambaris
旱莲草	eclipta	Herba Ecliptae Prostratae
红毛五加皮	Girald Acanthopanax Root-bark	Acanthopanax giraldii [Syn. Acanthopanax giraldii
蛇床子	Common Cnidium Fruit	Fructus Cnidii

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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