CAS号:35825-57-1-隐丹参酮 - Cryptotanshinone-科华智慧

1. 主信息

英文名:	Cryptotanshinone
中文名:	隐丹参酮
CAS编号:	35825-57-1
化学分子式：	C₁₉H₂₀O₃
化学分子量：	296.4 g/mol
SMILES：	CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
来源：	土沉香丹参大叶鼠尾草甘西鼠尾草甘松
结构类型：	二萜类
其它名称或标识：	(15R)-cryptotanshinone (R)-1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione cryptotanshinon cryptotanshinone tanshinone C

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%	80	点击购买	2-8℃,避光	现货	-
科华智慧	100mg	HPLC≥98%	340	点击购买	2-8℃,避光	现货	-
科华智慧	250mg	≥97%	320	点击购买	2-8℃,避光	现货	-
科华智慧	1g	≥97%	960	点击购买	2-8℃,避光	现货	-
科华智慧	5g	≥97%	3200	点击购买	2-8℃,避光	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 42 45 0 1 0 0 0 0 0999 V2000 2.6225 2.2197 0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 -2.7324 -0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 -2.4111 0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8037 0.5847 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -0.8322 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.6334 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 -0.5396 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -1.9000 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -1.9045 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -0.4135 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 1.5295 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 1.0305 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 0.8570 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 1.8860 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 0.9725 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 -0.0616 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 0.4105 0.2673 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2408 1.9978 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -1.6026 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 1.9107 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -1.4260 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 -0.2087 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -1.0423 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -0.8991 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 -2.8850 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -1.7308 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 -2.3539 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -2.5470 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 2.5852 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4559 1.4133 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 1.3167 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 0.4322 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4538 0.9432 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 2.0768 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 2.8057 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 0.2593 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 2.9935 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 2.5245 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 2.2001 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8755 -0.1279 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 0.2901 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -1.2707 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione

4.2 InChl

InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1

4.3 InChlKey

GVKKJJOMQCNPGB-JTQLQIEISA-N

4.4 Canonical SMILES

CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C

4.5 lsomeric SMILES

C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C

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 4.17922 -4.37557 0 0
M  V30 2 C 4.17893 -3.37557 0 0
M  V30 3 C 5.01333 -2.89285 0 0
M  V30 4 O 5.01306 -1.92848 0 0
M  V30 5 C 3.34281 -1.92896 0 0
M  V30 6 C 3.34308 -2.89333 0 0
M  V30 7 C 2.50751 -3.37604 0 0
M  V30 8 O 2.5078 -4.37604 0 0
M  V30 9 C 1.67166 -2.89381 0 0
M  V30 10 O 0.805784 -3.39406 0 0
M  V30 11 C 1.67139 -1.92943 0 0
M  V30 12 C 2.50696 -1.44672 0 0
M  V30 13 C 2.50668 -0.481762 0 0
M  V30 14 C 1.67084 0.000477141 0 0
M  V30 15 C 0.835263 -0.482239 0 0
M  V30 16 C 0.835539 -1.4472 0 0
M  V30 17 C 0.000551125 -1.92991 0 0
M  V30 18 C -0.834712 -1.44767 0 0
M  V30 19 C -0.834988 -0.482716 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 C -0.00028557 1 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 12
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 15 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 18 19
M  V30 23 1 19 20
M  V30 24 1 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
白花丹参	Whiteflower Danshen	Salvia miltiorrhiza f. alba
白花甘西鼠尾草	Radix Salviae Przewalskii Albae	-
白木香	Chinese Eaglewood	Aquilaria sinensis
臭柏	Savin	Sabina vulgaris
川木通	Armand Clematis Stem	Caulis Clematidis Armandii
茨菇	Oldworld Arrowhead Corm	Sagittaria sagittifolia
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
甘松	rdostachys Root	Radix seu Rhizoma rdostachyos
甘西鼠尾草	Przewalsk Sage	Salvia przewalskii
红根草	Hispid Sage	Salvia prionitis

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKR1B1	7q33	22154085
AKT2	19q13.2	24973798
BAX	19q13.33	30691497
CASP3	4q35.1	26564229
CASP7	10q25.3	26564229
CASP9	1p36.21	26564229
CYP17A1	10q24.32	24973798
DNM1L	12p11.21	30691497
GFAP	17q21.31	29158049
GLIS3	9p24.2	29858052

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8. 相关疾病

疾病名称	疾病类型	参考文献
Alzheimer's Disease	disease	29158049
Atherosclerosis	disease	25572313
Bone neoplasms	group	30691497
Glioma	disease	28492557
Glucose Metabolism Disorders	group	24973798
Insulin Resistance	phenotype	24973798
leukemia	disease	26564229
Osteosarcoma	disease	30691497
Polycystic Ovary Syndrome	disease	24973798
Prostatic Neoplasms	group	22154085

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