CAS号:31271-07-5-γ-倒捻子素 - gamma-Mangostin-科华智慧

1. 主信息

英文名:	gamma-Mangostin
中文名:	γ-倒捻子素
CAS编号:	31271-07-5
化学分子式：	C₂₃H₂₄O₆
化学分子量：	396.4 g/mol
SMILES：	CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)O)C
来源：	莽吉柿
结构类型：	呫吨酮类
其它名称或标识：	1,3,6,7-tetrahydroxy-2,5-bis(3-methyl-2-butenyl)-9H-xanthen-9-one 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2- butenyl)-9H-xanthen-9-one 7-O-methyl-4-desprenylcostatin 7-O-methyl-gamma-mangostin alfa-mangostin

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%	640	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 53 55 0 0 0 0 0 0 0999 V2000 0.5322 -2.6496 0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 1.4461 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 1.4044 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 -0.1336 -1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1035 -2.7541 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -2.8611 -0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 -0.5864 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 -0.5570 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 0.0393 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -1.9656 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 0.1940 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 -1.9379 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -0.6397 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 0.0977 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 1.5141 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 -0.7255 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -2.6706 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -2.0211 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4056 0.0472 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -2.7259 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 -2.1055 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 2.2754 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1928 0.1288 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.5283 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5969 1.2329 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 4.2295 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 4.3529 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 1.2419 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 2.6011 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 1.7164 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 1.9015 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -3.7475 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 -0.4546 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2313 1.0275 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -3.8014 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 1.7460 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4672 -0.8327 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 1.8472 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 0.7307 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -2.3034 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 -3.7922 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 4.5249 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 5.1256 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 3.5846 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 5.3709 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 4.4172 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 3.9784 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5670 0.2264 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3533 1.7253 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8353 1.7831 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1862 2.6398 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3568 2.9810 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0845 3.3015 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 38 1 0 0 0 0 3 11 2 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 18 1 0 0 0 0 5 40 1 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 20 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 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

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4. 国际命名与标识

4.1 IUPAC Name

1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

4.2 InChl

InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3

4.3 InChlKey

VEZXFTKZUMARDU-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 -3 0 0
M  V30 2 C 6.06218 -3.5 0 0
M  V30 3 C 5.19615 -3 0 0
M  V30 4 C 5.19615 -2 0 0
M  V30 5 C 4.33013 -1.5 0 0
M  V30 6 C 3.4641 -2 0 0
M  V30 7 C 2.59808 -1.5 0 0
M  V30 8 C 2.59808 -0.5 0 0
M  V30 9 C 3.4641 -4.88498e-15 0 0
M  V30 10 C 4.33013 -0.5 0 0
M  V30 11 O 5.19615 -5.77316e-15 0 0
M  V30 12 O 1.73205 -2.9976e-15 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 -1.44329e-15 -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 -1.73205 2.44249e-15 0 0
M  V30 22 O -1.73205 -2 0 0
M  V30 23 C -1.33227e-15 -3 0 0
M  V30 24 C -0.866025 -3.5 0 0
M  V30 25 C -0.866025 -4.5 0 0
M  V30 26 C 2.22045e-15 -5 0 0
M  V30 27 C -1.73205 -5 0 0
M  V30 28 O 3.4641 -3 0 0
M  V30 29 C 6.06218 -4.5 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 29
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 1 7 15
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 12
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 12 13
M  V30 17 1 13 20
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 17
M  V30 21 2 15 16
M  V30 22 2 17 18
M  V30 23 1 17 23
M  V30 24 1 18 19
M  V30 25 1 18 22
M  V30 26 2 19 20
M  V30 27 1 19 21
M  V30 28 1 23 24
M  V30 29 2 24 25
M  V30 30 1 25 26
M  V30 31 1 25 27
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