CAS号:27210-57-7-丹参新酮 - Miltirone-科华智慧

1. 主信息

英文名:	Miltirone
中文名:	丹参新酮
CAS编号:	27210-57-7
化学分子式：	C₁₉H₂₂O₂
化学分子量：	282.4 g/mol
SMILES：	CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O
来源：	-
结构类型：	-
其它名称或标识：	5,6,7,8-tetrahydro-8,8-dimethyl-2-isopropyl-3,4-phenanthrenedione miltirone

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%	1440	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 43 45 0 0 0 0 0 0 0999 V2000 0.6762 -2.5902 0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -2.1731 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 0.5730 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 -0.8618 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 0.6711 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 -1.9022 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -0.4759 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -1.8614 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 1.0084 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 1.4935 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -0.3044 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 1.9429 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 0.9767 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 2.0943 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 -1.4464 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 1.1851 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 0.1866 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -1.2046 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 0.3971 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 1.1873 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 1.1041 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 -0.9621 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 -1.0728 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 -1.7318 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -2.9014 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -2.4844 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -2.3109 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8035 0.4273 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 0.8872 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 2.0630 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 1.2894 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 2.5558 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 1.3426 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 2.8450 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 3.1003 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 2.2165 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 -0.5647 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 2.2077 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 0.6924 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 1.2650 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 0.5483 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 2.1213 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0202 1.1801 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione

4.2 InChl

InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3

4.3 InChlKey

FEFAIBOZOKSLJR-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 0.5 0 0
M  V30 2 C -1.73205 -2.22045e-16 0 0
M  V30 3 C -1.73205 -1 0 0
M  V30 4 C -0.866025 0.5 0 0
M  V30 5 C -0.866025 1.5 0 0
M  V30 6 C -1.33227e-15 2 0 0
M  V30 7 C 0.866025 1.5 0 0
M  V30 8 C 1.73205 2 0 0
M  V30 9 C 1.73205 3 0 0
M  V30 10 C 0.866025 3.5 0 0
M  V30 11 C -1.33227e-15 3 0 0
M  V30 12 C 2.59808 3.5 0 0
M  V30 13 C 3.4641 3 0 0
M  V30 14 C 3.4641 2 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 C 3.09808 4.36603 0 0
M  V30 17 C 2.09808 4.36603 0 0
M  V30 18 C 0.866025 0.5 0 0
M  V30 19 O 1.73205 1.22125e-15 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 O 1.38778e-15 -1 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 20
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 18
M  V30 11 1 8 15
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 12
M  V30 15 2 10 11
M  V30 16 1 12 13
M  V30 17 1 12 16
M  V30 18 1 12 17
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 2 18 19
M  V30 22 1 18 20
M  V30 23 2 20 21
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
川木通	Armand Clematis Stem	Caulis Clematidis Armandii
丹参	root of Ligulilobe sage	Radix Salviae liguliobae

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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