CAS号:19275-46-8-异倒捻子素 - 3-Isomangostin-科华智慧

1. 主信息

英文名:	3-Isomangostin
中文名:	异倒捻子素
CAS编号:	19275-46-8
化学分子式：	C₂₄H₂₆O₆
化学分子量：	410.5 g/mol
SMILES：	CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(CC4)(C)C)O)O)OC)C
来源：	-
结构类型：	-
其它名称或标识：	3-isomangostin mangostanol

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%	768	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 56 59 0 0 0 0 0 0 0999 V2000 -4.8225 -1.1451 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 -2.1930 0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 2.3243 -0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 1.6170 -0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 -1.0856 -0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 -3.6114 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 -0.1742 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 0.9527 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 1.6550 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 0.6449 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -0.6719 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0357 0.3477 1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1633 -0.9372 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 1.0290 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 0.0951 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 -1.6030 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -1.2195 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 0.4790 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -0.5766 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -1.8541 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -0.3074 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 1.0423 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 -1.3279 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 -2.8717 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -2.6077 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 1.9083 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 3.2491 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -1.2828 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 4.0527 1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 4.0720 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 1.6828 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6468 0.5225 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 2.3149 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 2.2780 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 -0.4786 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 0.8222 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8527 1.0724 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0732 -1.3770 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3385 -1.7728 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0431 -0.2854 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 -2.6276 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4105 0.9402 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 1.5101 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -3.8705 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 2.4782 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 1.3778 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -3.2450 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 -0.9825 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0239 -2.3362 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6656 -0.6818 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 3.4100 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 4.7420 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 4.6330 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 3.5453 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 4.4332 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 4.9444 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 45 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 25 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one

4.2 InChl

InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,10-11,25-26H,7-9H2,1-5H3

4.3 InChlKey

KJCDBAVVDILRMP-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(CC4)(C)C)O)O)OC)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 3 0 0
M  V30 2 C 6.06218 2.5 0 0
M  V30 3 C 6.06218 1.5 0 0
M  V30 4 C 5.19615 1 0 0
M  V30 5 C 5.19615 -1.33227e-15 0 0
M  V30 6 C 6.06218 -0.5 0 0
M  V30 7 C 6.06218 -1.5 0 0
M  V30 8 C 5.19615 -2 0 0
M  V30 9 C 4.33013 -1.5 0 0
M  V30 10 C 4.33013 -0.5 0 0
M  V30 11 C 3.4641 -1.9984e-15 0 0
M  V30 12 O 3.4641 1 0 0
M  V30 13 C 2.59808 -0.5 0 0
M  V30 14 C 1.73205 -8.88178e-16 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 C 1.73205 -2 0 0
M  V30 18 C 2.59808 -1.5 0 0
M  V30 19 O 3.4641 -2 0 0
M  V30 20 O 4.44089e-16 -2 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 C -1.86603 -1.5 0 0
M  V30 25 C -1.36603 -2.36603 0 0
M  V30 26 O 1.73205 1 0 0
M  V30 27 O 6.9282 -2 0 0
M  V30 28 O 6.9282 -2.22045e-15 0 0
M  V30 29 C 7.79423 -0.5 0 0
M  V30 30 C 6.9282 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 30
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 28
M  V30 10 2 7 8
M  V30 11 1 7 27
M  V30 12 1 8 9
M  V30 13 1 9 19
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 11 13
M  V30 18 1 13 18
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 26
M  V30 22 1 15 23
M  V30 23 2 15 16
M  V30 24 1 16 17
M  V30 25 1 16 20
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 21 24
M  V30 31 1 21 25
M  V30 32 1 22 23
M  V30 33 1 28 29
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
倒捻子	Mangosteen	Garcinia mangostana
天山竹子	Dulcin Garcinia	Garcinia dulcis

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