CAS号:6147-11-1-α-倒捻子素 - Mangostin-科华智慧

1. 主信息

英文名:	Mangostin
中文名:	α-倒捻子素
CAS编号:	6147-11-1
化学分子式：	C₂₄H₂₆O₆
化学分子量：	410.5 g/mol
SMILES：	CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)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%	108	点击购买	2-8℃	现货	-
科华智慧	300mg	HPLC≥98%	1840	点击购买	2-8℃	现货	-
科华智慧	700mg	HPLC≥98%	4240	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 0.2186 -2.4669 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 -0.3112 0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 1.5727 -1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 1.4023 -0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 -2.3286 -0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -2.9070 0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 -0.5607 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -0.0258 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 -0.4067 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.8733 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 0.2471 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -1.7283 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -0.3645 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 0.2804 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 1.3745 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -0.8147 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -2.6581 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -2.3684 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 -1.6863 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 0.3583 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 -2.1284 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 2.3639 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0974 1.0842 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 3.6611 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3065 0.8864 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 4.5949 1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 4.2936 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -0.9788 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8560 1.6498 1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2375 -0.1617 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 1.4172 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 1.6526 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -3.6818 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 -3.3987 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 1.1147 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -0.3138 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 1.9786 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4729 1.8668 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 1.9151 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 -1.6953 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 -3.7842 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 4.0853 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 5.4266 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8671 5.0000 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 3.7248 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 4.4417 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 5.2746 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 -1.4956 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 -1.6813 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 -0.2252 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0942 0.9668 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7659 2.1875 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 2.3851 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2574 0.2391 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2524 -1.0335 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0174 -0.4975 -0.8628 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 16 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 11 2 0 0 0 0 5 19 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 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 22 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 25 30 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 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-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

4.2 InChl

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

4.3 InChlKey

GNRIZKKCNOBBMO-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)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 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 1.33227e-15 0 0
M  V30 10 C 4.33013 -0.5 0 0
M  V30 11 O 5.19615 5.32907e-15 0 0
M  V30 12 O 1.73205 1.22125e-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 4.10783e-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 -4.44089e-16 0 0
M  V30 22 O -1.73205 -2 0 0
M  V30 23 C -2.59808 -1.5 0 0
M  V30 24 C 5.77316e-15 -3 0 0
M  V30 25 C -0.866025 -3.5 0 0
M  V30 26 C -0.866025 -4.5 0 0
M  V30 27 C 4.44089e-15 -5 0 0
M  V30 28 C -1.73205 -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 24
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 22 23
M  V30 29 1 24 25
M  V30 30 2 25 26
M  V30 31 1 26 27
M  V30 32 1 26 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
垂盆草	all - grass of Stringy stonecrop	Herba Sedi sarmentosi
倒捻子	Mangosteen	Garcinia mangostana
地枫皮	Difengpi Bark	Cortex Illicii
黄牛木	Common Oxwood	Cratoxylum cochinchinense
杧果	Mango Equivalent plant: Mangifera persiciformis	Mangifera indica
杧果树皮	Mango Bark	Mangifera indica
天山竹子	Dulcin Garcinia	Garcinia dulcis

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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