CAS号:3466-15-7-香附烯酮 - Cyperotundone-科华智慧

1. 主信息

英文名:	Cyperotundone
中文名:	香附烯酮
CAS编号:	3466-15-7
化学分子式：	C₁₅H₂₂O
化学分子量：	218.33 g/mol
SMILES：	CC1CCC2CC3=C(C(=O)CC13C2(C)C)C
来源：	香附子
结构类型：	倍半萜类
其它名称或标识：	cyperotundone

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	0.1ml	HPLC≥95%	2800	点击购买	2-8°C	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 40 0 1 0 0 0 0 0999 V2000 -3.3717 -0.1527 -0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -0.1144 -0.5564 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2415 1.0010 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 0.8150 0.8766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7839 -1.5549 -0.5055 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5010 0.2150 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 0.7227 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -0.4823 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 0.0052 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -1.7315 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 2.4060 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 0.7824 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 0.2335 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 -0.0140 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -2.7120 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 0.5810 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 1.6638 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -1.7080 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 1.7192 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 0.0592 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 -0.5808 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 -0.4355 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0634 -0.8220 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 0.9380 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 -2.5575 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -2.0454 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 2.5227 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 3.1638 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 2.6655 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 1.5125 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 0.9217 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 -0.2098 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 -3.6735 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -2.6440 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -2.7472 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4438 -0.2714 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 1.4247 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 0.8597 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 16 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

(1R,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one

4.2 InChl

InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m1/s1

4.3 InChlKey

GIGKXOAUYMWORB-OSQNNJELSA-N

4.4 Canonical SMILES

CC1CCC2CC3=C(C(=O)CC13C2(C)C)C

4.5 lsomeric SMILES

C[C@@H]1CC[C@@H]2CC3=C(C(=O)C[C@]13C2(C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 18 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.758296 1.69195 0 0
M  V30 2 C -0.433761 0.864906 0 0
M  V30 3 C 0.460692 0.797942 0 0
M  V30 4 C 0.965911 0.0568044 0 0
M  V30 5 C 0.701522 -0.800242 0 0
M  V30 6 C -0.133359 -1.12798 0 0
M  V30 7 C -0.910179 -0.679481 0 0
M  V30 8 C -1.71242 -1.08082 0 0
M  V30 9 C -2.34202 -0.44186 0 0
M  V30 10 O -3.21769 -0.573939 0 0
M  V30 11 C -1.92889 0.354374 0 0
M  V30 12 C -1.04397 0.207516 0 0
M  V30 13 C -0 -0 0 0
M  V30 14 C 0.224249 0.38841 0 0
M  V30 15 C 1.74278 -0.346425 0 0
M  V30 16 C -1.8574 -1.95445 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 13
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 16
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 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

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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