CAS号:489-84-9-愈创奥 - Guaiazulene-科华智慧

1. 主信息

英文名:	Guaiazulene
中文名:	愈创奥
CAS编号:	489-84-9
化学分子式：	C₁₅H₁₈
化学分子量：	198.30 g/mol
SMILES：	CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
来源：	米仔兰
结构类型：	倍半萜类
其它名称或标识：	azulon guaiazulene guajazulene

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≥99%	160	点击购买	2-8℃	现货	-
科华智慧	1g	99%(HPLC)	24	点击购买	2-8℃	现货	-
科华智慧	5g	99%(HPLC)	88	点击购买	2-8℃	现货	-
科华智慧	25g	99%(HPLC)	336	点击购买	2-8℃	现货	-
科华智慧	100g	99%(HPLC)	1120	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 33 34 0 0 0 0 0 0 0999 V2000 -3.1321 -0.1559 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 0.7257 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 -0.3593 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -0.3931 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 0.7080 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.8569 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 -1.7149 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 -1.7515 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 0.1871 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 0.6048 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5606 0.5719 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 1.5170 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -2.3091 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 3.2973 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 -2.7849 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 -1.1155 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 1.6912 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -2.4675 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 -0.3330 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 1.6357 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 0.1029 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 0.6581 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2176 0.0435 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 1.6000 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6541 0.6277 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -3.4008 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 2.2372 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.8001 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 3.4543 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 3.7971 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 -3.4085 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 -2.3967 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -3.4303 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,4-dimethyl-7-propan-2-ylazulene

4.2 InChl

InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3

4.3 InChlKey

FWKQNCXZGNBPFD-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C2C=CC(=C2C=C(C=C1)C(C)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 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.0056 -1.36254 0 0
M  V30 2 C -0.930874 -0.365341 0 0
M  V30 3 C -1.7969 0.134659 0 0
M  V30 4 C -2.69128 -0.312654 0 0
M  V30 5 C -3.39307 0.399722 0 0
M  V30 6 C -2.93243 1.28731 0 0
M  V30 7 C -1.94594 1.12349 0 0
M  V30 8 C -1.26577 1.85654 0 0
M  V30 9 C -0.268565 1.78181 0 0
M  V30 10 C 0.294755 0.955573 0 0
M  V30 11 C 0 0 0 0
M  V30 12 C 0.231435 2.64784 0 0
M  V30 13 C 1.23144 2.64784 0 0
M  V30 14 C -0.268565 3.51386 0 0
M  V30 15 C -3.37975 2.18169 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 2 2 3
M  V30 4 1 3 7
M  V30 5 1 3 4
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 6 15
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 9 12
M  V30 14 2 10 11
M  V30 15 1 12 13
M  V30 16 1 12 14
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
矮地茶	Japanese Ardisia Herb	Ardisiae japonicae
蚕沙	Bombyx Mori L.	-
沉香	Oily wood of Agalloch Eaglewood	Lignum Aquilariae Resitum
川乌	root of Common Monkshood	Radix Aconiti
垂盆草	all - grass of Stringy stonecrop	Herba Sedi sarmentosi
椿皮	Ailanthus bark, Tree of heaven bark	Cortex Tooe Sinensis
地枫皮	Difengpi Bark	Cortex Illicii
黄芩	root of Baikal skullcap	Radix Scutellariae
鸡骨草	Canton Love-pea Vine	Herba Abri
景天三七	Sedum Aizoon L.	-

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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