CAS号:546-97-4-古伦宾 - (2S,4AR,6aR,7R,10R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4a,5,6,6a,7,10,10a,10b-octahydro-1H-10,7-(epoxymethano)benzo[f]isochromene-4,12(2H)-dione-科华智慧

1. 主信息

英文名:	(2S,4AR,6aR,7R,10R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4a,5,6,6a,7,10,10a,10b-octahydro-1H-10,7-(epoxymethano)benzo[f]isochromene-4,12(2H)-dione
中文名:	古伦宾
CAS编号:	546-97-4
化学分子式：	C₂₀H₂₂O₆
化学分子量：	358.4 g/mol
SMILES：	CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5
来源：	天仙藤
结构类型：	二萜类
其它名称或标识：	4-hydroxy-15,16-epoxycleroda-2,13(16),14-trieno-17,12-18,1-biscarbolactone columbin

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%	320	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 48 52 0 1 0 0 0 0 0999 V2000 -2.3837 -1.7928 -1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 1.2759 0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 0.4089 0.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 -0.9534 -1.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 3.2576 0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5891 -1.7899 0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 -0.3262 0.1796 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0578 0.6060 0.5308 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0976 0.1828 -0.9901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3171 1.7059 -0.8743 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2685 1.7326 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 -0.3180 0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3528 -1.7849 0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0035 2.5087 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -0.4776 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 1.2875 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 -0.1560 -2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -1.4583 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 -2.2175 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 -0.1251 0.3210 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4905 -1.0319 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 2.1329 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 -0.5497 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 0.2234 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 -1.7637 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 -0.5769 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 -0.3474 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 2.0405 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 2.4475 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 1.3359 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 -2.4944 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 2.9162 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 3.3903 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 -0.1422 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -1.5683 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 1.9452 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 1.8980 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 0.5556 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4612 0.1922 -2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 0.3016 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 -1.2356 -2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 -1.6222 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 -3.0586 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -0.6676 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 -0.2207 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 1.2350 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -2.6682 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9559 -0.4390 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 45 1 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 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 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2S,3S,5S,8R,11R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

4.2 InChl

InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1

4.3 InChlKey

AALLCALQGXXWNA-QJNFORGASA-N

4.4 Canonical SMILES

CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5

4.5 lsomeric SMILES

C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.05318 -0.570255 0 0
M  V30 2 C -5.21504 -0.0864783 0 0
M  V30 3 C -5.21515 -1.11234 0 0
M  V30 4 C -4.32678 -1.62538 0 0
M  V30 5 C -3.4383 -1.11254 0 0
M  V30 6 C -2.54993 -1.62558 0 0
M  V30 7 O -2.55004 -2.55913 0 0
M  V30 8 O -1.66145 -1.11275 0 0
M  V30 9 C -1.66133 -0.0868788 0 0
M  V30 10 C -2.5497 0.426154 0 0
M  V30 11 C -3.43818 -0.0866785 0 0
M  V30 12 C -4.32655 0.426355 0 0
M  V30 13 C -4.32632 1.45223 0 0
M  V30 14 C -5.21485 1.96534 0 0
M  V30 15 C -6.10334 1.45251 0 0
M  V30 16 C -6.10347 0.426457 0 0
M  V30 17 C -5.74062 1.05481 0 0
M  V30 18 O -7.10909 2.42353 0 0
M  V30 19 O -5.05191 1.45234 0 0
M  V30 20 O -6.94159 -0.057361 0 0
M  V30 21 C -3.43808 0.846873 0 0
M  V30 22 C -0.852799 0.379806 0 0
M  V30 23 C -0.755111 1.30823 0 0
M  V30 24 O 0.158061 1.50222 0 0
M  V30 25 C 0.624746 0.693693 0 0
M  V30 26 C 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 1 2 16
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 11
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 9 22
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 21
M  V30 17 1 12 13
M  V30 18 1 13 19
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 16 20
M  V30 24 2 17 18
M  V30 25 1 17 19
M  V30 26 1 22 26
M  V30 27 2 22 23
M  V30 28 1 23 24
M  V30 29 1 24 25
M  V30 30 2 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