CAS号:84633-29-4-宽缨酮 - Eurycomanone-科华智慧

1. 主信息

英文名:	Eurycomanone
中文名:	宽缨酮
CAS编号:	84633-29-4
化学分子式：	C₂₀H₂₄O₉
化学分子量：	408.4 g/mol
SMILES：	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4(C(C(=O)O3)O)O)O)(OC5)O)C)O
来源：	-
结构类型：	三萜类
其它名称或标识：	13alpha,21-dihydroeurycomanone eurycomanone pasakbumin A

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	10mg	HPLC≥98%	1280	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	1280	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 53 57 0 1 0 0 0 0 0999 V2000 -0.8240 1.9335 -1.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -2.5443 0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -1.0310 -1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 3.1092 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 2.2715 1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 2.2913 1.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 -1.1803 1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -3.3388 1.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7151 1.2199 1.4916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.2444 -0.8518 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0065 0.6403 -0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5683 0.3917 -0.2293 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4071 -0.2629 -0.2172 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5967 2.0136 -0.4027 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5148 -1.6927 -1.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8292 -1.1619 -0.2693 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0024 0.5483 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -1.8403 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 2.2376 0.2925 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9665 1.1510 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 0.8871 1.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3690 -1.0211 1.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1383 1.0954 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 -1.5166 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -2.4037 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 0.5234 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 -0.7334 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 1.4708 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -2.8131 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 0.4667 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -2.1557 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -1.5754 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 0.2675 -2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 0.4456 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -1.4491 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -2.9143 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 3.2154 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 0.4333 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7989 -0.4954 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 2.1659 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 1.0082 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 0.6711 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -1.9689 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 3.9186 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -0.9880 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0028 0.7243 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6092 2.4918 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 2.9442 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 2.7159 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 -3.6556 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 -2.9920 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 -2.8113 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 -1.5920 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 14 1 0 0 0 0 4 44 1 0 0 0 0 5 19 1 0 0 0 0 5 48 1 0 0 0 0 6 21 1 0 0 0 0 6 49 1 0 0 0 0 7 22 1 0 0 0 0 7 53 1 0 0 0 0 8 25 2 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 28 2 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,4R,5R,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

4.2 InChl

InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1

4.3 InChlKey

UCUWZJWAQQRCOR-OKNZMGBLSA-N

4.4 Canonical SMILES

CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4(C(C(=O)O3)O)O)O)(OC5)O)C)O

4.5 lsomeric SMILES

CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.13802 -1.22685 0 0
M  V30 2 C -3.32636 -1.69547 0 0
M  V30 3 C -3.32636 -2.6327 0 0
M  V30 4 C -2.51469 -3.10131 0 0
M  V30 5 O -2.51469 -4.03854 0 0
M  V30 6 C -1.70303 -2.6327 0 0
M  V30 7 C -1.70303 -1.69547 0 0
M  V30 8 C -2.51469 -1.22685 0 0
M  V30 9 C -2.51469 -0.28962 0 0
M  V30 10 C -1.70303 0.178995 0 0
M  V30 11 C -0.89136 -0.28962 0 0
M  V30 12 C -0.89136 -1.22685 0 0
M  V30 13 C -1.14459e-15 -1.51647 0 0
M  V30 14 C -0.620583 -1.78172 0 0
M  V30 15 C -1.21489 -1.46191 0 0
M  V30 16 C -1.97313 -2.0128 0 0
M  V30 17 C -1.3354 -0.797863 0 0
M  V30 18 C -1.79565 -0.860631 0 0
M  V30 19 C -2.13168 -0.539929 0 0
M  V30 20 O -3.00885 -0.87004 0 0
M  V30 21 O -2.09046 -0.0772517 0 0
M  V30 22 O -2.37328 -2.64387 0 0
M  V30 23 O -2.14264 0.893872 0 0
M  V30 24 O -0.662632 -2.71801 0 0
M  V30 25 O 0.550891 -0.758236 0 0
M  V30 26 C 0 0 0 0
M  V30 27 O 0.72675 -2.10828 0 0
M  V30 28 C -0.89136 -2.16408 0 0
M  V30 29 O -0.89136 -3.10131 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 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 6 29
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 28
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 26
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 25
M  V30 22 1 13 27
M  V30 23 1 14 15
M  V30 24 1 14 24
M  V30 25 2 15 16
M  V30 26 1 15 17
M  V30 27 1 17 18
M  V30 28 1 17 23
M  V30 29 1 18 19
M  V30 30 1 18 22
M  V30 31 2 19 20
M  V30 32 1 19 21
M  V30 33 1 25 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

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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