CAS号:5957-80-2-鼠尾草酚 - Carnosol-科华智慧

1. 主信息

英文名:	Carnosol
中文名:	鼠尾草酚
CAS编号:	5957-80-2
化学分子式：	C₂₀H₂₆O₄
化学分子量：	330.4 g/mol
SMILES：	CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O
来源：	荔枝草迷迭香鼠尾草
结构类型：	二萜类
其它名称或标识：	carnosol

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%	760	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 50 53 0 1 0 0 0 0 0999 V2000 0.8498 1.9861 1.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 0.5473 2.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -2.6827 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -2.3256 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 0.3768 -0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2385 -0.2504 0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3226 0.1183 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 1.8469 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -1.5904 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 -1.4199 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 2.0866 0.1297 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2770 -0.3000 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 -2.2673 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 0.9848 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 0.7718 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 0.7794 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 0.6903 -2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -1.4144 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 1.1597 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0004 0.0373 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -1.2397 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4603 0.2188 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 0.8176 -1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 1.0687 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -0.1471 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 2.0209 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 2.5552 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -2.2662 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 -1.4145 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -1.6355 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -1.7865 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 3.0828 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -3.2403 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 -2.4720 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 1.8557 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 0.3437 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 0.6507 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 0.4330 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 0.2898 -3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 1.7822 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 2.1577 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9905 -0.7384 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -2.9247 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 -2.2688 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 1.8367 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8138 0.8561 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 0.2068 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 0.6405 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2306 1.1080 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 2.0991 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 43 1 0 0 0 0 4 21 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

4.2 InChl

InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1

4.3 InChlKey

XUSYGBPHQBWGAD-PJSUUKDQSA-N

4.4 Canonical SMILES

CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O

4.5 lsomeric SMILES

CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.49381 0.111576 0 0
M  V30 2 C 3.71165 0.563159 0 0
M  V30 3 C 3.71165 1.46632 0 0
M  V30 4 C 2.92948 0.111576 0 0
M  V30 5 C 2.92948 -0.880898 0 0
M  V30 6 C 2.06997 -1.37714 0 0
M  V30 7 C 1.21047 -0.880898 0 0
M  V30 8 C 1.21047 0.111576 0 0
M  V30 9 C 2.06997 0.607814 0 0
M  V30 10 C 0.351009 0.607913 0 0
M  V30 11 C -0.508646 0.111576 0 0
M  V30 12 C -0.508646 -0.880898 0 0
M  V30 13 C 0.351009 -1.37723 0 0
M  V30 14 C 0.350997 -2.36989 0 0
M  V30 15 C -0.508671 -2.8662 0 0
M  V30 16 C -1.36833 -2.36986 0 0
M  V30 17 C -1.36831 -1.37721 0 0
M  V30 18 C -1.81989 -0.595044 0 0
M  V30 19 C -2.27148 -1.3772 0 0
M  V30 20 C -2.89135e-16 -0.769322 0 0
M  V30 21 O -0.905598 -1.01199 0 0
M  V30 22 O 0 0 0 0
M  V30 23 O 2.06997 -2.2803 0 0
M  V30 24 O 3.71165 -1.33248 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 9
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 5 24
M  V30 8 2 6 7
M  V30 9 1 6 23
M  V30 10 1 7 13
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 10
M  V30 14 1 10 22
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 17
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 13 20
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 17 18
M  V30 25 1 17 19
M  V30 26 2 20 21
M  V30 27 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
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
甘西鼠尾草	Przewalsk Sage	Salvia przewalskii
狗肉	Dog Meat	Canis familiaris
鳗鲡鱼	Japanese Eel	Anguilla japonica
迷迭香	Rosemary	Rosmarinus officinalis
蘑菇	Mushroom Equivalent plant: Agaricus bisporus	Agaricus campestris
青蛙	Pond Frog	Rana nigromaculata, Rana plancyi
霞天膏	Concentrated Beef Extract	Bos taurus domesticus

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7. 相关靶点

基因靶点	靶点位置	参考文献
ALOX5	10q11.21	27464306
CCL4	17q12	29106960
EZH2	7q36.1	29106960
FUT1	19q13.33	29106960
ITK	5q33.3	29106960
NCOA1	2p23.3	28288941
NCOA2	8q13.3	28288941
NCOA3	20q13.12	28288941
NFE2L2	2q31.2	25744415
NR1I2	3q13.33	28288941

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8. 相关疾病

疾病名称	疾病类型	参考文献
Chemical and Drug Induced Liver Injury	disease	29106960
Inflammation	phenotype	27464306
Liver Cirrhosis	disease	29106960
Pain	phenotype	27464306

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