CAS号:6902-91-6-吉马酮 - Germacrone-科华智慧

1. 主信息

英文名:	Germacrone
中文名:	吉马酮
CAS编号:	6902-91-6
化学分子式：	C₁₅H₂₂O
化学分子量：	218.33 g/mol
SMILES：	CC1=CCC(=C(C)C)C(=O)CC(=CCC1)C
来源：	兴安杜鹃温郁金姜黄莪术苦山柰
结构类型：	倍半萜类
其它名称或标识：	germacron germacrone

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%	180	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 38 38 0 0 0 0 0 0 0999 V2000 1.1758 -1.4051 -1.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 1.3163 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 -0.1884 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 0.3725 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 1.5593 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 1.5343 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -1.8492 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 -1.6696 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 1.7121 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 -1.0060 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -0.8546 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 0.4524 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 1.3694 -1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -2.3429 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 1.7696 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -0.7699 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 1.8501 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 1.7503 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 -0.6570 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -0.2910 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 1.4013 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 2.4977 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -1.5497 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -2.8978 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 1.8386 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 -0.4520 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 0.3645 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 1.5422 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 2.0905 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -3.3814 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -1.8329 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 -2.3831 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 1.6645 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 2.1033 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 2.5573 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -0.5940 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 -0.9725 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -1.6781 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one

4.2 InChl

InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7+

4.3 InChlKey

CAULGCQHVOVVRN-SWZPTJTJSA-N

4.4 Canonical SMILES

CC1=CCC(=C(C)C)C(=O)CC(=CCC1)C

4.5 lsomeric SMILES

C/C/1=C\CC(=C(C)C)C(=O)C/C(=C/CC1)/C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.5 -1.53884 0 0
M  V30 2 C -0.309017 -0.951057 0 0
M  V30 3 C -1.11803 -1.53884 0 0
M  V30 4 C -2.11803 -1.53884 0 0
M  V30 5 C -2.92705 -0.951057 0 0
M  V30 6 C -3.73607 -1.53884 0 0
M  V30 7 C -4.64961 -1.13211 0 0
M  V30 8 C -3.63154 -2.53336 0 0
M  V30 9 C -3.23607 -4.44089e-16 0 0
M  V30 10 O -4.23607 -8.88178e-16 0 0
M  V30 11 C -2.92705 0.951057 0 0
M  V30 12 C -2.11803 1.53884 0 0
M  V30 13 C -1.11803 1.53884 0 0
M  V30 14 C -0.309017 0.951057 0 0
M  V30 15 C -0 -0 0 0
M  V30 16 C -2.42705 2.4899 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 9
M  V30 8 1 6 7
M  V30 9 1 6 8
M  V30 10 2 9 10
M  V30 11 1 9 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 12 16
M  V30 15 1 13 14
M  V30 16 1 14 15
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
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
杜仲叶	Eucommiae Folium	-
莪术	Zedoray Rhizome	Rhizoma Curcumae
广西莪术	rhizome of Kwangsi Turmeric	Rhizoma Curcumae
姜黄	rhizome of Common Turmeric	Rhizoma Curcumae longae
京大戟	Peking Euphorbia Root	Radix Euphorbiae Pekinensis
卷柏	aal-grass of Tamariskoid spikemoss	Herba Selaginellae
老鹳草	All - grass of Common Heron's bill	Herba ErodiiHerba Geranii
满山红	Dahurian Rhododendron Leaf	Folium Rhododendri Daurici
玫瑰花	Rose Flower	Flos Rosae Rugosae

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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