CAS号:62687-22-3-野菊花内酯 - Handelin-科华智慧

1. 主信息

英文名:	Handelin
中文名:	野菊花内酯
CAS编号:	62687-22-3
化学分子式：	C₃₂H₄₀O₈
化学分子量：	552.7 g/mol
SMILES：	CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3
来源：	菊花野菊花
结构类型：	-
其它名称或标识：	handelin ye ju-hua yejuhua lactone

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≥98%	1152	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 80 86 0 1 0 0 0 0 0999 V2000 2.7710 2.0455 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 -1.0290 -1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 0.9824 2.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -1.9769 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 3.2121 -1.9383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 -2.6592 -0.9677 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4630 -2.8286 -1.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -2.4794 1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 1.2654 -0.5800 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7573 0.9912 -1.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5835 1.8829 0.5195 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7414 0.5591 -0.2763 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0254 1.8971 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 0.0828 -0.3865 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4438 2.0669 1.7959 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1708 0.1445 -0.6742 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4012 2.3303 -1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8485 2.8726 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.8050 -0.0059 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5099 2.2825 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 0.0975 -2.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -1.0511 0.5668 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9798 -0.2996 0.5373 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9632 2.1307 1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 0.1247 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7161 0.8171 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -1.2533 0.1281 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2833 -1.8355 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 3.3582 2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -2.3105 0.3283 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8445 -1.3467 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 0.9314 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 -0.9296 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1635 -1.8519 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 0.3534 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.5964 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7925 2.1891 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0424 -1.8067 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -2.6188 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -3.5493 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -0.2624 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 2.9214 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 1.3295 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -0.3527 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 0.9207 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 2.8043 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2839 3.8549 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 1.0553 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -0.9389 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 0.4454 -3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 0.0986 -3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -0.6311 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -0.8246 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 2.6043 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 2.8072 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 0.0443 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 0.4249 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 1.0669 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 -1.6939 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 -1.2480 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 -2.7220 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 3.3250 2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 3.4751 3.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 4.2514 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 1.1250 3.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 -1.7049 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 -0.7889 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 0.7515 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -3.9415 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -4.4122 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -3.4567 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -3.0056 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 2.0437 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 2.5046 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 3.0064 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5376 -1.4271 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5594 -2.5743 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 -3.1341 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 -4.5091 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 -3.6983 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 2 34 1 0 0 0 0 3 15 1 0 0 0 0 3 65 1 0 0 0 0 4 22 1 0 0 0 0 4 39 1 0 0 0 0 5 20 2 0 0 0 0 6 30 1 0 0 0 0 6 72 1 0 0 0 0 7 34 2 0 0 0 0 8 39 2 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 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 44 1 0 0 0 0 15 24 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 28 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 31 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 36 1 0 0 0 0 31 34 1 0 0 0 0 31 38 2 0 0 0 0 32 35 2 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate

4.2 InChl

InChI=1S/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18-,19+,20-,21-,22+,23-,24+,25-,28+,29+,30+,31-,32-/m0/s1

4.3 InChlKey

SZQWAXGDCUONOB-QKARTHDOSA-N

4.4 Canonical SMILES

CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3

4.5 lsomeric SMILES

CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)[C@@]4(C[C@@]56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.71778 0.790224 0 0
M  V30 2 C 1.99841 -0.120024 0 0
M  V30 3 C 2.89976 -0.428022 0 0
M  V30 4 C 2.88537 -1.38044 0 0
M  V30 5 C 1.97512 -1.66106 0 0
M  V30 6 C 1.42695 -0.882086 0 0
M  V30 7 C 0.47614 -0.824981 0 0
M  V30 8 C -0.161328 -1.53275 0 0
M  V30 9 C -0.00542595 -2.47243 0 0
M  V30 10 C 0.826448 -2.93642 0 0
M  V30 11 C 1.70788 -2.57533 0 0
M  V30 12 C 2.00209 -3.48128 0 0
M  V30 13 O 2.63956 -2.77351 0 0
M  V30 14 O -0.784404 -3.0206 0 0
M  V30 15 C -0.699161 -3.96931 0 0
M  V30 16 O -1.47814 -4.51748 0 0
M  V30 17 C 0.165061 -4.36983 0 0
M  V30 18 C -1.03144 -1.14519 0 0
M  V30 19 C -1.03143 -2.07617 0 0
M  V30 20 C -1.83781 -2.54176 0 0
M  V30 21 C -2.6442 -2.07619 0 0
M  V30 22 C -2.64421 -1.14522 0 0
M  V30 23 C -1.83783 -0.679626 0 0
M  V30 24 C -2.2466 -1.6106 0 0
M  V30 25 C -3.22948 -1.34964 0 0
M  V30 26 C -4.04632 -1.95539 0 0
M  V30 27 C -4.08203 -2.97169 0 0
M  V30 28 C -3.30971 -3.63327 0 0
M  V30 29 C -2.31094 -3.44193 0 0
M  V30 30 C -2.20213 -4.38821 0 0
M  V30 31 O -1.43702 -3.82084 0 0
M  V30 32 C -4.87484 -1.36571 0 0
M  V30 33 C -5.77782 -1.66888 0 0
M  V30 34 C -4.57004 -0.395523 0 0
M  V30 35 O -5.13742 0.369583 0 0
M  V30 36 O -3.55316 -0.385595 0 0
M  V30 37 C -1.63926 0.2666 0 0
M  V30 38 C -0.931738 -0.197903 0 0
M  V30 39 O -2.34728 1.07703 0 0
M  V30 40 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 11
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 40
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 18
M  V30 13 1 9 10
M  V30 14 1 9 14
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 13
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 1 18 23
M  V30 22 1 18 19
M  V30 23 1 18 38
M  V30 24 1 19 20
M  V30 25 1 20 24
M  V30 26 1 20 29
M  V30 27 1 20 21
M  V30 28 2 21 22
M  V30 29 1 22 23
M  V30 30 1 23 24
M  V30 31 1 23 37
M  V30 32 1 24 25
M  V30 33 1 25 36
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 26 32
M  V30 37 1 27 28
M  V30 38 1 28 29
M  V30 39 1 29 30
M  V30 40 1 29 31
M  V30 41 2 32 33
M  V30 42 1 32 34
M  V30 43 2 34 35
M  V30 44 1 34 36
M  V30 45 2 38 39
M  V30 46 1 38 40
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
桑寄生	Chinese Taxillus Herb	Herba Taxilli
石韦	Pyrrosiae Folium	-
野菊花	Wild Chrysanthemum Flower	Flos Chrysanthemi Indici
益智仁	Sharpleaf Galangal	Alpinia oxyphylla

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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