CAS号:76996-27-5-1,3,6,7-四羟基-8-(3-羟基-3-甲基丁基)-2-(3-甲基-2-丁烯-1-基)-9H-占吨-9-酮

1. 主信息

英文名:	Garcinone C
中文名:	1,3,6,7-四羟基-8-(3-羟基-3-甲基丁基)-2-(3-甲基-2-丁烯-1-基)-9H-占吨-9-酮
CAS编号:	76996-27-5
化学分子式：	C₂₃H₂₆O₇
化学分子量：	414.4 g/mol
SMILES：	CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CCC(C)(C)O)O)C
来源：	-
结构类型：	-
其它名称或标识：	garcinone C

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	-
科华智慧	20mg	HPLC≥98%	1920	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 56 58 0 0 0 0 0 0 0999 V2000 -4.4779 3.7298 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -2.8261 0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2700 -0.6315 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 1.0911 -0.8395 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 -3.2590 0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 1.2571 -1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 -2.6987 -0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 3.5404 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 2.0554 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1738 1.0694 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 -0.3484 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 -0.8931 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 4.4122 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 3.9836 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -2.2221 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 -1.1440 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -0.0785 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -0.7437 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 -2.0814 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -3.0134 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -2.4739 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -0.0511 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -0.7070 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 -2.7326 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -2.0452 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 0.0210 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3196 0.3937 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 1.6257 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4336 1.9267 1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 2.8436 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5238 1.7970 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 1.9261 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 1.3019 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2225 1.2066 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 4.1417 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 5.4692 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 4.3124 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 3.4910 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 3.7876 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 5.0579 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 -4.0497 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 4.6686 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 -3.7757 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 -0.6275 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 0.8746 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8971 -1.3299 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -0.4458 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 -4.1469 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 1.6071 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 -3.6144 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3697 2.4361 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8523 2.5674 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 1.0124 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 3.2019 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 3.6535 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2034 2.6783 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 42 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 46 1 0 0 0 0 4 17 2 0 0 0 0 5 21 1 0 0 0 0 5 48 1 0 0 0 0 6 22 1 0 0 0 0 6 49 1 0 0 0 0 7 25 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 30 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

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3

4.3 InChlKey

HLOCLVMUASBDDP-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CCC(C)(C)O)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 30 32 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 1.9984e-15 0 0
M  V30 10 C 4.33013 -0.5 0 0
M  V30 11 O 5.19615 3.55271e-15 0 0
M  V30 12 O 1.73205 3.33067e-16 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 3.33067e-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 1.11022e-16 0 0
M  V30 22 O -1.73205 -2 0 0
M  V30 23 C 4.44089e-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 -1.36603 -5.36603 0 0
M  V30 27 C -1.86603 -4.5 0 0
M  V30 28 O 9.32587e-15 -5 0 0
M  V30 29 O 3.4641 -3 0 0
M  V30 30 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 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 29
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 1 24 25
M  V30 30 1 25 26
M  V30 31 1 25 27
M  V30 32 1 25 28
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
倒捻子	Mangosteen	Garcinia mangostana

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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