CAS号:76-78-8-苦木素 - 2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione-科华智慧

1. 主信息

英文名:	2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione
中文名:	苦木素
CAS编号:	76-78-8
化学分子式：	C₂₂H₂₈O₆
化学分子量：	388.5 g/mol
SMILES：	CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC
来源：	-
结构类型：	二萜类
其它名称或标识：	quassin

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%	1760	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 59 0 1 0 0 0 0 0999 V2000 -0.6903 2.7454 -0.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -2.6858 0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -1.8361 -1.3409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 -2.9097 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -1.7755 -1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 3.4761 -2.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 0.8216 0.8950 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3808 -0.2540 0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1556 -0.2320 0.4976 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6925 1.2355 0.3433 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6225 2.2218 0.7429 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6570 0.8505 0.2571 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8595 2.2606 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 1.3282 0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4048 0.5302 2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -1.6222 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.8280 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 -1.0310 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 1.4408 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -0.5302 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -1.6654 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 0.2356 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 2.6641 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -0.8286 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 2.6865 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 -0.5371 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 -3.3651 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1041 -2.3962 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 -0.0436 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 1.5053 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 2.9443 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 1.5042 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 2.1081 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 3.2698 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 1.2064 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 1.2172 2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -0.4847 2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4825 0.6680 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 -0.0703 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 -1.6040 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 -1.2998 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.7186 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 0.7052 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 0.3566 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 2.7035 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 2.9164 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 3.4964 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 -1.5377 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1637 -0.1199 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 0.0679 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 -4.3488 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 -3.4786 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 -2.6984 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -3.2821 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 -2.7312 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -1.7397 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 25 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione

4.2 InChl

InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1

4.3 InChlKey

IOSXSVZRTUWBHC-LBTVDEKVSA-N

4.4 Canonical SMILES

CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC

4.5 lsomeric SMILES

C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -1 0 0
M  V30 2 C -3.4641 -1.66533e-15 0 0
M  V30 3 C -4.33013 0.5 0 0
M  V30 4 C -4.33013 1.5 0 0
M  V30 5 C -3.4641 2 0 0
M  V30 6 O -3.4641 3 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 -1.73205 -4.996e-16 0 0
M  V30 10 C -0.866025 0.5 0 0
M  V30 11 C -0.866025 1.5 0 0
M  V30 12 C -1.73205 2 0 0
M  V30 13 C -1.56052 2.75151 0 0
M  V30 14 O -2.34236 3.375 0 0
M  V30 15 C -0.866025 3.08596 0 0
M  V30 16 C -0.171527 2.75151 0 0
M  V30 17 C -1.36202e-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 O 1.73205 -1.66533e-16 0 0
M  V30 21 O 0 0 0 0
M  V30 22 C 0.610305 3.375 0 0
M  V30 23 O -0.866025 4.08596 0 0
M  V30 24 C -1.55747e-15 4.58596 0 0
M  V30 25 C -1.73205 1 0 0
M  V30 26 C -2.59808 2.5 0 0
M  V30 27 O -5.19615 2 0 0
M  V30 28 C -6.06218 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 27
M  V30 7 2 5 6
M  V30 8 1 5 7
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 26
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 21
M  V30 15 1 10 11
M  V30 16 1 11 17
M  V30 17 1 11 12
M  V30 18 1 11 25
M  V30 19 1 12 13
M  V30 20 2 13 14
M  V30 21 1 13 15
M  V30 22 2 15 16
M  V30 23 1 15 23
M  V30 24 1 16 17
M  V30 25 1 16 22
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 2 19 20
M  V30 29 1 19 21
M  V30 30 1 23 24
M  V30 31 1 27 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
苦木	Indian Quassiawood	Picrasma quassioides [Syn. Picrasma ailanthoides]
美洲苦木	Surinam Quassia	Quassia amara
牙买加苦木	Jamaica Quassiawood	Picrasma excelsa

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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