CAS号:33390-41-9-- - 8-Desoxygartanin-科华智慧

1. 主信息

英文名:	8-Desoxygartanin
中文名:	-
CAS编号:	33390-41-9
化学分子式：	C₂₃H₂₄O₅
化学分子量：	380.4 g/mol
SMILES：	CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)CC=C(C)C)O)C
来源：	-
结构类型：	醌类
其它名称或标识：	8-deoxygartanin

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%	1840	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 52 54 0 0 0 0 0 0 0999 V2000 -1.8194 -0.1238 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -2.6746 0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 1.9052 -1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 3.2391 -0.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4607 -0.0937 1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 -1.3712 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 -0.1517 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 0.9510 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 -0.3762 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 -1.4822 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 0.8447 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5777 -2.5636 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 -0.5034 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 2.2252 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 2.2344 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 1.0571 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -3.3888 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 -0.1929 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 3.3986 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 1.0433 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -3.6553 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 0.3497 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 3.3784 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6218 2.2033 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -4.4896 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5358 -3.1132 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6257 0.6335 1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4894 0.7168 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -3.2207 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -2.2527 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 -1.5160 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 0.1217 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -3.8206 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1576 -0.4600 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 4.3233 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -2.5289 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2441 1.8421 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6231 4.2797 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6813 2.2057 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 -4.8633 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 -5.3544 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 -3.8980 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -2.5038 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -2.5031 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -3.9456 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8715 1.6987 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5570 0.0584 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 0.3665 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5360 0.3920 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4745 1.8030 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0497 0.2512 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 0.0874 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 14 2 0 0 0 0 5 20 1 0 0 0 0 5 52 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one

4.2 InChl

InChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3

4.3 InChlKey

GVQOVMKBYJKZSY-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)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 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 1 0 0
M  V30 2 C 6.9282 -1.08802e-14 0 0
M  V30 3 C 6.06218 -0.5 0 0
M  V30 4 C 5.19615 -8.04912e-15 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 3.4641 -2 0 0
M  V30 8 C 2.59808 -1.5 0 0
M  V30 9 C 2.59808 -0.5 0 0
M  V30 10 C 3.4641 -6.10623e-15 0 0
M  V30 11 O 3.4641 1 0 0
M  V30 12 C 1.73205 -3.71925e-15 0 0
M  V30 13 O 1.73205 1 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 O 1.73205 -2 0 0
M  V30 17 C 5.21664e-16 -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 -5.43475e-15 -3 0 0
M  V30 22 C 3.4641 -3 0 0
M  V30 23 C 2.59808 -3.5 0 0
M  V30 24 C 2.59808 -4.5 0 0
M  V30 25 C 1.73205 -5 0 0
M  V30 26 C 3.4641 -5 0 0
M  V30 27 O 5.19615 -2 0 0
M  V30 28 C 7.79423 -0.5 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 28
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 27
M  V30 10 2 7 8
M  V30 11 1 7 22
M  V30 12 1 8 16
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 9 12
M  V30 16 1 10 11
M  V30 17 2 12 13
M  V30 18 1 12 14
M  V30 19 1 14 20
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 1 15 17
M  V30 23 2 17 18
M  V30 24 1 17 21
M  V30 25 1 18 19
M  V30 26 2 19 20
M  V30 27 1 22 23
M  V30 28 2 23 24
M  V30 29 1 24 25
M  V30 30 1 24 26
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
黑线条藤黄	Nigroline Garcinia	Garcinia nigrolineata
美丽藤黄	Beautiful Garcinia	Garcinia speciosa
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