CAS号:13739-02-1-双醋瑞因 - Diacerein-科华智慧

1. 主信息

英文名:	Diacerein
中文名:	双醋瑞因
CAS编号:	13739-02-1
化学分子式：	C₁₉H₁₂O₈
化学分子量：	368.3 g/mol
SMILES：	CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)C(=O)O
来源：	-
结构类型：	醌类
其它名称或标识：	1,8-diacetoxy-3-carboxyanthraquinone 2-anthracenecarboxylic acid, 4,5-bis(acetyloxy)-9,10-dihydro-9,10-dioxo- 4,5-bis(acetyloxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic acid 4,5-diacetoxyanthraquinone-2-carboxylic acid 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-2-anthroic acid, diacetate

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%	98	点击购买	2-8℃	现货	-
科华智慧	1g	97%	120	点击购买	2-8℃	现货	-
科华智慧	5g	97%	424	点击购买	2-8℃	现货	-
科华智慧	25g	97%	1440	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 39 41 0 0 0 0 0 0 0999 V2000 -1.2352 -2.3511 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5847 -0.6237 -0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -1.4089 -0.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 3.4943 0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6154 -0.4473 -0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 1.7663 0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -2.8055 1.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -1.0788 1.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -0.0274 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 1.2538 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.8315 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 2.1126 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 -0.2854 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 2.3705 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 -1.0771 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 1.4855 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 0.6004 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 0.4365 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 3.1627 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -0.8420 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 1.6497 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 2.9282 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 0.6778 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -3.1560 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -1.4074 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 -4.5313 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.7279 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 2.4812 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 4.1684 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 -1.6795 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 1.4796 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 3.7435 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 -5.1542 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -4.4739 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -4.9837 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5760 -0.2740 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -3.2641 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -3.3296 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 -2.5678 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 23 1 0 0 0 0 5 36 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 25 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid

4.2 InChl

InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)

4.3 InChlKey

TYNLGDBUJLVSMA-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)C(=O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 1 0 0
M  V30 2 C 4.33013 1.5 0 0
M  V30 3 O 4.33013 2.5 0 0
M  V30 4 O 3.4641 1 0 0
M  V30 5 C 3.4641 1.33227e-15 0 0
M  V30 6 C 4.33013 -0.5 0 0
M  V30 7 C 4.33013 -1.5 0 0
M  V30 8 C 3.4641 -2 0 0
M  V30 9 C 2.59808 -1.5 0 0
M  V30 10 C 2.59808 -0.5 0 0
M  V30 11 C 1.73205 -1.11022e-16 0 0
M  V30 12 O 1.73205 1 0 0
M  V30 13 C 0.866025 -0.5 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C 1.73205 -2 0 0
M  V30 16 O 1.73205 -3 0 0
M  V30 17 C 4.44089e-16 -2 0 0
M  V30 18 C -0.866025 -1.5 0 0
M  V30 19 C -0.866025 -0.5 0 0
M  V30 20 C -0 -0 0 0
M  V30 21 O -8.88178e-16 1 0 0
M  V30 22 C -0.866025 1.5 0 0
M  V30 23 O -0.866025 2.5 0 0
M  V30 24 C -1.73205 1 0 0
M  V30 25 C -1.73205 -2 0 0
M  V30 26 O -2.59808 -1.5 0 0
M  V30 27 O -1.73205 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 9 15
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 20
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 17
M  V30 19 2 15 16
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 1 18 25
M  V30 23 2 19 20
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 2 22 23
M  V30 27 1 22 24
M  V30 28 2 25 26
M  V30 29 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型