CAS号:568-72-9-丹参酮IIA - Tanshinone IIA-科华智慧

1. 主信息

英文名:	Tanshinone IIA
中文名:	丹参酮IIA
CAS编号:	568-72-9
化学分子式：	C₁₉H₁₈O₃
化学分子量：	294.3 g/mol
SMILES：	CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
来源：	土沉香丹参南丹参
结构类型：	二萜类
其它名称或标识：	tanshinone tanshinone I tanshinone II A tanshinone II B tanshinone IIA

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%	96	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	518	点击购买	2-8℃	现货	-
科华智慧	1g	≥95%(HPLC)	390	点击购买	2-8℃	现货	-
科华智慧	10g	≥95%(HPLC)	2080	点击购买	2-8℃	现货	-
科华智慧	25g	≥95%(HPLC)	4000	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 40 43 0 0 0 0 0 0 0999 V2000 2.6143 -2.1666 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 2.7531 -0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 2.4046 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 -0.5683 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 0.8557 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 -0.6296 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 1.9082 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 0.5397 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 1.9077 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -1.4968 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3537 -1.0242 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 0.4052 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -1.8914 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -0.8839 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -2.0205 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -0.9703 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 1.6063 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 0.0678 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 1.4131 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 -0.5120 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -1.8763 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4567 0.1782 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 0.9280 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 1.0775 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 1.7267 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 2.8988 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 2.5308 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 2.3772 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 -1.3694 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -1.2783 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 -2.5565 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -0.4393 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 -0.9270 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 -2.0751 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 -2.8046 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 -3.0174 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -2.7328 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 -0.5333 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5722 0.8168 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 0.8062 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 13 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 9 1 0 0 0 0 8 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

4.2 InChl

InChI=1S/C19H18O3/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/h6-7,9H,4-5,8H2,1-3H3

4.3 InChlKey

HYXITZLLTYIPOF-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(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 22 25 0 0 0
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 2 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

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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