CAS号:108214-28-4-16-O-甲基咖啡醇 - 16-O-Methylcafestol-科华智慧

1. 主信息

英文名:	16-O-Methylcafestol
中文名:	16-O-甲基咖啡醇
CAS编号:	108214-28-4
化学分子式：	C₂₁H₃₀O₃
化学分子量：	330.5 g/mol
SMILES：	CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)OC)C=CO3
来源：	-
结构类型：	-
其它名称或标识：	16-O-methylcafestol 16-OMC compound

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≥95%	4800	点击购买	−20°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 54 58 0 1 0 0 0 0 0999 V2000 -4.3272 1.2111 -0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3648 -1.3236 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3989 -0.3795 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0626 0.7044 0.0871 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2736 -0.5872 0.5208 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2287 -0.6768 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7461 -0.4548 -1.1183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6378 0.5745 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 0.8072 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 0.1497 0.0899 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2285 1.9849 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -1.8701 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 0.7094 0.3554 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0948 -1.8226 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 1.8825 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 -1.7816 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -1.0469 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 -0.7954 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 0.6457 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 -1.8815 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 -0.5393 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 1.6151 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9006 1.9314 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 0.9431 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 -0.5086 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -0.4982 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 0.2589 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 1.5276 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 0.3089 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 1.8679 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 2.8372 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 2.2291 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 -2.0510 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -2.7607 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 0.8623 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5594 -2.1082 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -2.5905 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 1.7944 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 2.8221 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -2.7738 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -1.5569 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -0.2626 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -1.9681 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -1.2209 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 -0.3261 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 -1.6337 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -2.5308 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 -2.3410 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 2.6716 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 1.7141 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 1.7571 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 2.9988 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -1.9382 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5850 1.2479 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 53 1 0 0 0 0 3 21 1 0 0 0 0 3 24 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 25 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 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 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 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 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 47 1 0 0 0 0 20 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 54 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-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol

4.2 InChl

InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1

4.3 InChlKey

BDVVNPOGDNWUOI-GVOJMRIRSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)OC)C=CO3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 28 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 -3.98215 -5.05902 0 0
M  V30 22 C -1.11022e-15 -1.61803 0 0
M  V30 23 C 0.587785 -0.809017 0 0
M  V30 24 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 24
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 22
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 1 20 21
M  V30 27 2 22 23
M  V30 28 1 23 24
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