CAS号:4674-50-4-(+)-诺卡酮；圆柚酮

1. 主信息

英文名:	Nootkatone
中文名:	(+)-诺卡酮；圆柚酮
CAS编号:	4674-50-4
化学分子式：	C₁₅H₂₂O
化学分子量：	218.33 g/mol
SMILES：	CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C
来源：	益智
结构类型：	倍半萜类
其它名称或标识：	nootkatone nootkatone, (4R-(4alpha,4aalpha,6beta))-isomer

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	GC≥98%	80	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	103	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	480	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	1920	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 39 0 1 0 0 0 0 0999 V2000 4.1647 -1.0164 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 0.4973 -0.4214 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9960 0.7630 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 1.3461 0.3963 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7576 -0.9954 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -0.2149 -0.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3293 -1.9766 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 -1.6577 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 0.8865 -1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 0.9200 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -1.4636 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 2.8640 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -0.5535 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 0.0938 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 0.4763 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 0.0312 1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 1.7850 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 0.7230 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 1.1452 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -0.1005 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -1.9585 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -3.0047 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -2.3553 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -1.8407 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 0.2615 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 1.9222 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.7822 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 1.4615 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 1.1364 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 -2.5270 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 3.3841 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 3.1734 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 3.2206 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 1.3743 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 -0.3352 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 0.6876 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 0.2581 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -0.2469 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 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

(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

4.2 InChl

InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1

4.3 InChlKey

WTOYNNBCKUYIKC-JMSVASOKSA-N

4.4 Canonical SMILES

CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C

4.5 lsomeric SMILES

C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -3 0 0
M  V30 2 C -1.73205 -2 0 0
M  V30 3 C -2.59808 -1.5 0 0
M  V30 4 C -2.59808 -0.5 0 0
M  V30 5 O -3.4641 -1.66533e-15 0 0
M  V30 6 C -1.73205 -1.05471e-15 0 0
M  V30 7 C -0.866025 -0.5 0 0
M  V30 8 C -0.866025 -1.5 0 0
M  V30 9 C 6.36385e-16 -2 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 0.866025 -0.5 0 0
M  V30 12 C -0 -0 0 0
M  V30 13 C 1.73205 -2 0 0
M  V30 14 C 1.73205 -3 0 0
M  V30 15 C 2.59808 -1.5 0 0
M  V30 16 C -0.866025 -2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 2 6 7
M  V30 8 1 7 12
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 8 16
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 10 13
M  V30 15 1 11 12
M  V30 16 2 13 14
M  V30 17 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
萹蓄	all-grass of common knotgrass	Herba Polygoni Avicularis
柴胡	root of Chinese Thorowax	Radix Bupleuri
川木香	Common Vladimiria	Vladimiria souliei [Syn. Jurinea souliei]
刺瑰	Prickly Juniper	Juniperus oxycedrus
红柴胡	Red Thorowax	Bupleurum scorzonerifolium
黄花蒿	Sweet Wormwood Equivalent plant: Artemisia apiacea	Artemisia annua
金钱蒲	Grassleaf Sweetflag	Acorus gramineus
欧洲刺柏	Common Juniper	Juniperus communis
葡萄柚	Grapefruit	Citrus paradisi
石斛	Noble Dendrobium Equivalent plant: Dendrobium lodd	Dendrobium nobile

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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