CAS号:107390-08-9-1,3,6-三羟基-8-(3-羟基-3-甲基丁基)-7-甲氧基-2-(3-甲基-2-丁烯-1-基)-9H-占吨-9-酮

1. 主信息

英文名:	Garcinone D
中文名:	1,3,6-三羟基-8-(3-羟基-3-甲基丁基)-7-甲氧基-2-(3-甲基-2-丁烯-1-基)-9H-占吨-9-酮
CAS编号:	107390-08-9
化学分子式：	C₂₄H₂₈O₇
化学分子量：	428.5 g/mol
SMILES：	CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)O)O)C
来源：	-
结构类型：	-
其它名称或标识：	garcinone D

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%	1792	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 59 61 0 0 0 0 0 0 0999 V2000 2.0225 3.9424 0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -2.8504 -0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 -0.5463 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 1.0771 0.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -3.1836 -0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 1.1877 1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7401 -2.8226 -0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 2.0543 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 3.5451 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 1.1107 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 -0.3139 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -0.8862 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 3.7350 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 4.4411 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -2.2200 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 -1.0866 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 -0.0961 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -0.7894 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -2.1289 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6046 -2.4213 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -2.9883 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -0.1214 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -0.8036 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -2.8064 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -2.1434 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 -0.1023 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 0.5582 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7931 -0.5408 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 1.8674 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2309 2.4604 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 2.8721 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 1.7359 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 1.9473 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 1.4460 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 1.1759 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 3.3350 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 3.2713 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 4.8004 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 5.4978 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 4.3341 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 4.1964 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 -4.0284 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 3.8081 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 -3.8509 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6085 -0.7920 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 0.5984 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6666 -0.1221 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -4.0782 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 1.5556 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 -0.5434 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4768 -1.3942 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 0.3735 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4708 -2.2123 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4001 1.6948 -2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1899 2.9475 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 3.2014 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4581 2.4724 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3761 3.2983 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0975 3.6953 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 43 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 28 1 0 0 0 0 4 17 2 0 0 0 0 5 20 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 53 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 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 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 16 20 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 21 42 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 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 31 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 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 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-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one

4.2 InChl

InChI=1S/C24H28O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3

4.3 InChlKey

TYALNCRUIKOKGP-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)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 31 33 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 1.55431e-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 1.33227e-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 5.10703e-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 -1.55431e-15 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 -1.36603 -5.36603 0 0
M  V30 28 C -1.86603 -4.5 0 0
M  V30 29 O 1.82077e-14 -5 0 0
M  V30 30 O 3.4641 -3 0 0
M  V30 31 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 31
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 30
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 1 25 26
M  V30 31 1 26 27
M  V30 32 1 26 28
M  V30 33 1 26 29
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
黄牛木	Common Oxwood	Cratoxylum cochinchinense
山药	Common Yam Rhizome	Rhizoma Dioscoreae
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