CAS号:139122-81-9-雷公藤福定 - Tripterifordin-科华智慧

1. 主信息

英文名:	Tripterifordin
中文名:	雷公藤福定
CAS编号:	139122-81-9
化学分子式：	C₂₀H₃₀O₃
化学分子量：	318.4 g/mol
SMILES：	CC12CCCC3(C1CCC45C3CCC(C4)C(C5)(C)O)COC2=O
来源：	-
结构类型：	-
其它名称或标识：	hypodiolide A tripterifordin

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	5mg	HPLC≥98%	640	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1200	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 -2.3901 -0.6473 1.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 1.3278 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1745 0.7110 1.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 0.7362 -0.3217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7685 -0.6102 -0.6370 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7774 -0.6702 -0.2970 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4753 0.6420 -0.7233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9945 0.8269 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -0.2183 1.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8847 0.7456 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 1.9503 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 0.2097 -0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5783 -1.8388 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 1.8808 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 0.5557 -0.3847 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4215 -1.8269 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 -1.6071 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 -0.9260 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 -0.5891 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -1.9350 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 0.2561 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 -0.8360 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 1.8628 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 -0.6786 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 0.7214 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 0.6306 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 1.8264 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -0.1300 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 0.1295 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 1.7621 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 2.0285 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 2.8762 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -2.1525 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 -2.7079 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 1.8850 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 2.7960 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -2.7970 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -1.6785 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 -1.7520 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 -2.3827 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 -1.9737 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -0.3358 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 -0.3310 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 -0.7014 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 -2.3648 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -2.6422 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 -0.4011 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5767 -1.1830 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3519 -1.7052 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 2.6822 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 2.1742 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 1.7404 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 2.0930 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 53 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 33 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 19 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 16 20 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 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 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

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,5R,6R,8S,11S,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one

4.2 InChl

InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15-,17-,18-,19+,20+/m1/s1

4.3 InChlKey

KLMZPLYXGZZBCX-CJSYXLNHSA-N

4.4 Canonical SMILES

CC12CCCC3(C1CCC45C3CCC(C4)C(C5)(C)O)COC2=O

4.5 lsomeric SMILES

C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3CC[C@H](C4)[C@](C5)(C)O)COC2=O

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 1.19605 0.683361 0 0
M  V30 2 C 0.801775 -0 0 0
M  V30 3 C 1.20287 -0.69402 0 0
M  V30 4 C 1.20306 -1.4959 0 0
M  V30 5 C 1.89738 -1.09473 0 0
M  V30 6 C 1.49609 -0.400602 0 0
M  V30 7 C 1.4959 0.401282 0 0
M  V30 8 C 2.19026 0.802388 0 0
M  V30 9 C 2.88481 0.40161 0 0
M  V30 10 C 2.885 -0.400274 0 0
M  V30 11 C 2.19064 -0.80138 0 0
M  V30 12 C 2.19083 -1.60326 0 0
M  V30 13 C 2.88538 -2.00404 0 0
M  V30 14 C 3.57973 -1.60294 0 0
M  V30 15 C 3.57954 -0.801052 0 0
M  V30 16 C 2.88528 -1.6031 0 0
M  V30 17 C 2.53791 -1.00177 0 0
M  V30 18 C 2.19101 -2.00416 0 0
M  V30 19 O 2.88547 -2.40489 0 0
M  V30 20 C 0.694509 -0.400712 0 0
M  V30 21 O 0.000189757 -0.801884 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 O -0.557936 0.557804 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 22
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 1 6 7
M  V30 10 1 6 20
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 19
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 2 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
昆明山海棠	Glaucousback Threewingnut	Tripterygium hypoglaucum
雷公藤	root of common htreewingnut	radix tripterygii wilfordii
山东肿足蕨	Shandong Hypodematium	Hypodematium sinense

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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