CAS号:6894-43-5-咖啡豆醇 - Kahweol-科华智慧

1. 主信息

英文名:	Kahweol
中文名:	咖啡豆醇
CAS编号:	6894-43-5
化学分子式：	C₂₀H₂₆O₃
化学分子量：	314.4 g/mol
SMILES：	CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3
来源：	-
结构类型：	-
其它名称或标识：	kahweol

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≥90%	1600	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 49 53 0 1 0 0 0 0 0999 V2000 -4.4710 -1.5361 0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 0.9753 -0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 0.5695 -0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 -0.8317 -0.2017 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4821 0.5357 -0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0038 0.1167 1.0462 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8514 -0.8737 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -0.9058 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 0.6333 0.0944 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6676 -0.3924 -0.2474 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3220 -2.0551 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 1.7479 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 1.5304 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 -0.6786 -0.3542 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0741 -1.9483 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 0.8330 1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5845 0.5870 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 1.8511 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 -0.5444 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 1.8722 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.6946 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 -1.4546 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 -0.7259 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 0.5842 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 0.0397 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 -0.6021 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 -1.8757 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -0.3090 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 -1.9384 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 -2.1924 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 -2.9694 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 2.0033 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 2.6482 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 1.7452 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 2.2709 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -0.7251 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -1.9792 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -2.8307 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 1.0518 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 1.6762 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 -0.0489 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0524 0.1195 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 1.4861 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 2.7568 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 -1.2746 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 2.7536 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 -2.5085 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 0.2149 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4308 -0.9731 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 45 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol

4.2 InChl

InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1

4.3 InChlKey

JEKMKNDURXDJAD-HWUKTEKMSA-N

4.4 Canonical SMILES

CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3

4.5 lsomeric SMILES

C[C@@]12C=CC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.54913 0.809017 0 0
M  V30 2 C 2.68311 1.30902 0 0
M  V30 3 C 2.68311 0.309017 0 0
M  V30 4 C 1.81708 -0.190983 0 0
M  V30 5 C 0.951057 0.309017 0 0
M  V30 6 C 0.951057 1.30902 0 0
M  V30 7 C 1.81708 1.80902 0 0
M  V30 8 C 1.81708 2.80902 0 0
M  V30 9 C 2.68311 3.30902 0 0
M  V30 10 C 3.54913 2.80902 0 0
M  V30 11 C 3.54913 1.80902 0 0
M  V30 12 C 4.41516 1.30902 0 0
M  V30 13 C 5.28118 1.80902 0 0
M  V30 14 C 5.28118 2.80902 0 0
M  V30 15 C 4.41516 3.30902 0 0
M  V30 16 C 4.84817 3.55902 0 0
M  V30 17 C 3.98215 3.55902 0 0
M  V30 18 C 5.7142 4.05902 0 0
M  V30 19 O 5.7142 5.05902 0 0
M  V30 20 O 4.84817 4.55902 0 0
M  V30 21 C -8.88178e-16 1.61803 0 0
M  V30 22 C -0.587785 0.809017 0 0
M  V30 23 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 11
M  V30 4 1 2 3
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 5 23
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 21
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 17
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 1 16 17
M  V30 23 1 16 18
M  V30 24 1 16 20
M  V30 25 1 18 19
M  V30 26 2 21 22
M  V30 27 1 22 23
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