CAS号:6730-83-2-异贝壳杉烯酸 - Kaurenoic acid-科华智慧

1. 主信息

英文名:	Kaurenoic acid
中文名:	异贝壳杉烯酸
CAS编号:	6730-83-2
化学分子式：	C₂₀H₃₀O₂
化学分子量：	302.5 g/mol
SMILES：	CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O
来源：	细柱五加东北土当归白簕
结构类型：	二萜类
其它名称或标识：	3beta-hydroxy-kaurenoic acid ent-kaur-16-en-18-oic acid kaur-16-en-18-oic acid kaurenoic acid

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	5mg	HPLC≥98%	640	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	960	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 52 55 0 1 0 0 0 0 0999 V2000 -2.8575 1.5954 1.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 -0.3978 1.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 0.7980 -0.2837 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0507 -0.6078 -0.5759 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4701 -0.7770 -0.1331 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2736 0.4765 -0.6428 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2341 0.8963 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 1.9550 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -0.0771 1.1223 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6592 1.7847 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 -1.7787 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 0.9537 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 0.3777 -0.5011 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0683 -2.0328 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 -1.5091 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 0.3054 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 -0.9948 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -0.9297 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -2.1755 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 1.5494 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 0.4512 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 0.1371 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -0.6717 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.5029 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 0.6427 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 1.9131 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.0556 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 2.9051 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 0.0669 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.8201 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 2.6561 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -1.9876 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 -2.7138 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 2.0123 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 0.4789 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -2.9518 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 -1.9922 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -1.7088 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -2.2228 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -1.3240 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 -1.7831 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 -0.0955 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -0.8533 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 -1.0725 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 -2.4289 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -3.0279 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 1.6170 -2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 1.4107 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 2.5227 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 -0.3245 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 0.4569 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 1.6611 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 52 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 22 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

4.2 InChl

InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1

4.3 InChlKey

NIKHGUQULKYIGE-OTCXFQBHSA-N

4.4 Canonical SMILES

CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O

4.5 lsomeric SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.34449 0.832686 0 0
M  V30 2 C 2.34451 6.69324e-05 0 0
M  V30 3 C 3.08767 0.429152 0 0
M  V30 4 C 3.83085 9.79952e-05 0 0
M  V30 5 C 3.83087 -0.858041 0 0
M  V30 6 C 3.08771 -1.28713 0 0
M  V30 7 C 2.34453 -0.858072 0 0
M  V30 8 C 1.60137 -1.28716 0 0
M  V30 9 C 0.858188 -0.858103 0 0
M  V30 10 C 0.85817 3.58695e-05 0 0
M  V30 11 C 1.60133 0.429121 0 0
M  V30 12 C 1.60129 1.28729 0 0
M  V30 13 C 0.858098 1.71638 0 0
M  V30 14 C 0.114937 1.28729 0 0
M  V30 15 C 0.114973 0.429121 0 0
M  V30 16 C -0.314148 0.544094 0 0
M  V30 17 C -1.1574 0.544085 0 0
M  V30 18 C 0 0 0 0
M  V30 19 C 2.67141 -2.0082 0 0
M  V30 20 C 3.50403 -2.00819 0 0
M  V30 21 O 3.08774 -2.72926 0 0
M  V30 22 O 4.33665 -2.00817 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 1 2 11
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 19
M  V30 10 1 6 20
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 18
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 2 16 17
M  V30 23 1 16 18
M  V30 24 2 20 21
M  V30 25 1 20 22
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
鼠曲草	Gphalii Affinis Herba	-
五加皮	Slenderstyle Acanthopanax Root-bark Equivalent pla	Acanthopanax gracilistylus
五加叶	Folium Acanthopanacis gracilistyti	-
吴芋	fruit of Diverseflower Evodia	Fructus Evodiae

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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