CAS号:469-83-0-咖啡醇 - Cafestol-科华智慧

1. 主信息

英文名:	Cafestol
中文名:	咖啡醇
CAS编号:	469-83-0
化学分子式：	C₂₀H₂₈O₃
化学分子量：	316.4 g/mol
SMILES：	CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3
来源：	-
结构类型：	-
其它名称或标识：	cafestol

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≥98%	768	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 51 55 0 1 0 0 0 0 0999 V2000 -4.5215 -1.3455 0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 0.0812 -1.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.4345 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -0.7511 -0.0465 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5244 0.5810 -0.4102 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9909 0.6610 0.0407 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9440 0.2916 1.2866 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8143 -0.7311 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -0.8159 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7116 -0.2387 0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4332 -2.0024 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 1.8303 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 -0.6873 -0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3206 1.6833 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -1.9155 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 1.8344 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 0.9261 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -0.6155 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 0.7442 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 1.9378 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 0.5879 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 -1.5888 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -0.9015 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 0.5817 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5646 0.2626 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -0.4449 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -1.7145 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 -0.2495 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -1.8505 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -2.1694 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -2.8938 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 2.0650 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 2.7222 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -0.7646 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 1.9154 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 2.4431 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -1.9046 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -2.8282 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 2.8061 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.6842 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 1.8173 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 0.0892 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 1.0992 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 1.6158 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4265 1.0934 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 2.5264 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 2.4646 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 -2.0832 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -2.6573 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7603 -0.6874 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3869 -1.2031 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 19 1 0 0 0 0 2 50 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 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 19 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 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 35 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 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 51 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-dien-17-ol

4.2 InChl

InChI=1S/C20H28O3/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/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1

4.3 InChlKey

DNJVYWXIDISQRD-HWUKTEKMSA-N

4.4 Canonical SMILES

CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3

4.5 lsomeric SMILES

C[C@@]12CCC3=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 1 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
苦石莲	Whiteflower Caesalpinia	Caesalpinia minax

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7. 相关靶点

基因靶点	靶点位置	参考文献
BAX	19q13.33	22734486
BCL2L1	20q11.21	22734486
BCL2L11	2q13	25375379
BID	22q11.21	22734486
CASP3	4q35.1	22734486
CCND1	11q13.3	22734486
MCL1	1q21.2	22734486
MCL1	1q21.2	25375379
PARP1	1q42.12	22734486
PSG1	19q13.2	22734486

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8. 相关疾病

疾病名称	疾病类型	参考文献
Kidney Neoplasm	disease	25375379
Lung Neoplasms	group	22734486
Mesothelioma	disease	22734486

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