CAS号:1180-71-8-柠檬苦素（吴茱萸内酯）

1. 主信息

英文名:	Limonin
中文名:	柠檬苦素（吴茱萸内酯）
CAS编号:	1180-71-8
化学分子式：	C₂₆H₃₀O₈
化学分子量：	470.5 g/mol
SMILES：	CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
来源：	白鲜常山胡柚吴茱萸佛手牛枓吴萸
结构类型：	三萜类
其它名称或标识：	7,16-dioxo-7,16-dideoxylimondiol limonin obaculactone

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%	80	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	232	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	920	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	2880	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	30	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 64 70 0 1 0 0 0 0 0999 V2000 1.9971 1.3926 -1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -0.7729 1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.1076 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 -0.9793 -1.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 3.1479 0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 3.3687 -0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3208 -3.0039 -1.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -3.3105 0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.0610 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2051 1.1406 -0.7075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8246 -0.2127 -0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3931 -0.2364 -0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0324 -0.1515 0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2373 2.2919 -0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7159 0.9430 0.9028 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1511 -1.4265 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -1.4481 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 -1.3461 0.8137 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7894 2.2767 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 2.3022 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 0.6703 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -0.1594 -0.3762 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6161 1.4711 -2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 -0.2520 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -0.0180 1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 2.3076 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 -2.5806 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 1.3020 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 1.0983 2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 -1.3133 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4425 -2.2262 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 -1.3373 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5904 -2.5282 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 -2.5784 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 -0.2867 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 3.2642 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 0.8058 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 -1.4674 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -2.3507 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -2.2887 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -1.7064 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 -1.6325 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 3.0796 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 2.5753 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -0.2443 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 0.6553 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 1.7120 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 2.3731 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 0.7572 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -0.6840 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.9810 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 0.6822 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 0.3801 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 -3.2911 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -3.0765 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 1.0343 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2258 0.9547 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 2.3946 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 0.5848 3.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 2.1784 3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2411 0.8223 3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -0.5574 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -2.9749 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 -3.0685 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 19 2 0 0 0 0 6 26 2 0 0 0 0 7 31 2 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 27 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione

4.2 InChl

InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

4.3 InChlKey

KBDSLGBFQAGHBE-MSGMIQHVSA-N

4.4 Canonical SMILES

CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C

4.5 lsomeric SMILES

C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.34179 -1.22315 0 0
M  V30 2 C -4.47788 -1.72225 0 0
M  V30 3 C -3.7314 -1.29154 0 0
M  V30 4 C -3.73114 -0.42972 0 0
M  V30 5 C -2.98467 0.000990962 0 0
M  V30 6 O -2.98439 0.998712 0 0
M  V30 7 C -2.2389 -0.429859 0 0
M  V30 8 C -2.23917 -1.29168 0 0
M  V30 9 C -2.98564 -1.72239 0 0
M  V30 10 C -1.49395 -1.72282 0 0
M  V30 11 O -0.748474 -3.01487 0 0
M  V30 12 C -1.49469 -4.3065 0 0
M  V30 13 O -1.04836 -5.08007 0 0
M  V30 14 C -2.98638 -4.30608 0 0
M  V30 15 C -3.73186 -3.01402 0 0
M  V30 16 O -4.47762 -2.58317 0 0
M  V30 17 C -1.49295 -1.72279 0 0
M  V30 18 C -0.746476 -1.29208 0 0
M  V30 19 C -0.746215 -0.430259 0 0
M  V30 20 C -1.49243 0.000852247 0 0
M  V30 21 C -1.49243 0.862223 0 0
M  V30 22 O -2.2384 0.431537 0 0
M  V30 23 C -0.746215 1.29248 0 0
M  V30 24 O -0.745938 2.2902 0 0
M  V30 25 O -5.26529e-16 0.86137 0 0
M  V30 26 C 0 0 0 0
M  V30 27 C 0.745846 -0.430898 0 0
M  V30 28 C 1.53285 -0.080772 0 0
M  V30 29 O 2.10903 -0.72106 0 0
M  V30 30 C 1.67813 -1.46691 0 0
M  V30 31 C 0.835639 -1.28758 0 0
M  V30 32 C 0.098549 -0.918305 0 0
M  V30 33 C -2.23831 1.52136 0 0
M  V30 34 C -5.32291 -2.20983 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 16
M  V30 3 1 2 3
M  V30 4 1 2 34
M  V30 5 1 3 9
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 2 5 6
M  V30 9 1 5 7
M  V30 10 1 7 20
M  V30 11 1 7 8
M  V30 12 1 7 33
M  V30 13 1 8 9
M  V30 14 1 8 17
M  V30 15 1 9 15
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 2 12 13
M  V30 20 1 12 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 26
M  V30 26 1 19 20
M  V30 27 1 19 32
M  V30 28 1 20 22
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 21 23
M  V30 32 2 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 27 31
M  V30 37 2 27 28
M  V30 38 1 28 29
M  V30 39 1 29 30
M  V30 40 2 30 31
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
白鲜皮	Dictamni Cortex	-
白鲜皮	Densefruit Pittany Root-bark Equivalent plant: Dic	Dictamnus dasycarpus
北苍术	Chinese Atractylodes	Atractylodes chinensis
陈皮	Dried Tangerine Peel	Pericarpium Citri Reticulatae
蛏子	Fragrant Citrus	Citrus junos
玳玳花	Citrus Aurantium	-
福橘	Blessing Citrus Equivalent plant: Citrus erythrosa	Citrus tangemna
枸橘	Trifoliate-orange	Poncirus trifoliata
关黄柏	Phellodendri Amurensis Cortex	-
贯叶金丝桃	Herbahypericiperforati	-

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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