CAS号:149155-01-1-黄牛木酮 - Cratoxylone-科华智慧

1. 主信息

英文名:	Cratoxylone
中文名:	黄牛木酮
CAS编号:	149155-01-1
化学分子式：	C₂₄H₂₈O₇
化学分子量：	428.5 g/mol
SMILES：	CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CCC(C)(C)O)O)O)OC)C
来源：	-
结构类型：	-
其它名称或标识：	-

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≥97%	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 59 61 0 0 0 0 0 0 0999 V2000 6.1998 2.1181 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 -2.6199 0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 1.3086 -0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 -2.8341 0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 1.3287 -0.8265 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 -0.0537 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 -2.7135 0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.8612 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.2239 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -0.1112 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 -0.7487 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 -0.6112 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.0026 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9741 1.1286 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 -0.0107 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -0.5805 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -1.9546 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -2.0929 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.1501 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 0.0585 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 -1.9255 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 -2.6962 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 1.4983 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 -0.6588 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -2.6382 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 -2.0045 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 2.4389 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 3.6904 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 4.5772 1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 4.3088 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1390 0.5656 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 0.9160 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -0.6822 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 -0.7989 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 0.7921 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 1.7967 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 0.2012 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9426 1.6330 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 -1.0235 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3060 0.4241 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9741 -0.0716 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -3.7437 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 1.6785 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 1.7333 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0806 2.5175 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 -3.6870 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 1.7233 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 2.0605 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 -3.7397 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2328 -3.6258 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 4.8569 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 5.4889 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 4.0763 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 5.3248 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 4.3730 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 3.7745 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8214 1.3647 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 0.9943 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7004 -0.1721 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 45 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 47 1 0 0 0 0 4 18 1 0 0 0 0 4 49 1 0 0 0 0 5 19 2 0 0 0 0 6 24 1 0 0 0 0 6 31 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 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 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 27 28 2 0 0 0 0 27 48 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 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-2-(3-hydroxy-3-methylbutyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one

4.2 InChl

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

4.3 InChlKey

JSXIWUDODLMCGG-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CCC(C)(C)O)O)O)OC)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 -3.4641 -3 0 0
M  V30 2 C -4.33013 -2.5 0 0
M  V30 3 C -4.33013 -1.5 0 0
M  V30 4 C -3.4641 -1 0 0
M  V30 5 C -3.4641 1.77636e-15 0 0
M  V30 6 C -4.33013 0.5 0 0
M  V30 7 C -4.33013 1.5 0 0
M  V30 8 C -3.4641 2 0 0
M  V30 9 C -2.59808 1.5 0 0
M  V30 10 C -2.59808 0.5 0 0
M  V30 11 C -1.73205 2.22045e-15 0 0
M  V30 12 O -1.73205 -1 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 O -1.73205 2 0 0
M  V30 16 C 1.88738e-15 2 0 0
M  V30 17 C 0.866025 1.5 0 0
M  V30 18 C 0.866025 0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O 5.55112e-16 -1 0 0
M  V30 21 C 1.73205 1.11022e-16 0 0
M  V30 22 C 1.73205 -1 0 0
M  V30 23 C 2.59808 -1.5 0 0
M  V30 24 C 3.59808 -1.5 0 0
M  V30 25 C 3.09808 -0.633975 0 0
M  V30 26 O 2.59808 -2.5 0 0
M  V30 27 O 1.73205 2 0 0
M  V30 28 O -5.19615 2 0 0
M  V30 29 O -5.19615 1.77636e-15 0 0
M  V30 30 C -6.06218 0.5 0 0
M  V30 31 C -5.19615 -3 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 29
M  V30 10 2 7 8
M  V30 11 1 7 28
M  V30 12 1 8 9
M  V30 13 1 9 15
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 11 13
M  V30 18 1 13 19
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 1 17 27
M  V30 25 2 18 19
M  V30 26 1 18 21
M  V30 27 1 19 20
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 23 24
M  V30 31 1 23 25
M  V30 32 1 23 26
M  V30 33 1 29 30
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
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