CAS号:63569-07-3-小堆心菊素C - Microhelenin C-科华智慧

1. 主信息

英文名:	Microhelenin C
中文名:	小堆心菊素C
CAS编号:	63569-07-3
化学分子式：	C₂₀H₂₆O₅
化学分子量：	346.4 g/mol
SMILES：	CC=C(C)C(=O)OC1C2C(C(=O)OC2CC(C3C1(C(=O)C=C3)C)C)C
来源：	-
结构类型：	倍半萜类
其它名称或标识：	microhelenin A microhelenin B microhelenin C microhelenin D microhelenin E

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≥95%	1440	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	4000	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 51 53 0 1 0 0 0 0 0999 V2000 -0.2703 -2.9592 1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 1.0613 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 2.8295 -2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -4.7023 -0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -0.1387 -1.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 0.9695 -0.6553 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1246 -1.1608 -0.2730 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6559 1.1706 0.8661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1202 0.2066 -0.9509 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5280 -1.5366 1.0585 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5101 0.0896 1.5535 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0323 -1.3479 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -2.4232 -1.1334 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3420 2.4303 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 0.4367 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 2.5787 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.5044 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 0.3044 3.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 3.3290 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 -2.5572 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 0.5867 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1395 1.0891 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 2.4338 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 0.2865 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 0.5281 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 -1.2181 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 1.2042 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 0.1125 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -1.0662 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5509 0.1720 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3576 -2.0066 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 -1.7565 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -2.5486 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 -0.5914 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 1.0377 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 0.4826 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 2.9883 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 -0.4580 3.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 0.2492 3.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 1.2755 3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 4.3698 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -3.4764 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -2.6409 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -1.7266 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 2.8710 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 3.1434 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 2.3595 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 -0.6649 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 -0.3418 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 1.3994 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2118 0.6629 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 27 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 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6+/t11-,12+,13+,14-,16-,17+,20+/m1/s1

4.3 InChlKey

KUPPZVXLWANEJJ-YFVRYKHXSA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC1C2C(C(=O)OC2CC(C3C1(C(=O)C=C3)C)C)C

4.5 lsomeric SMILES

C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.58405 -2.24861 0 0
M  V30 2 C 5.80463 -2.69861 0 0
M  V30 3 C 5.80463 -3.59861 0 0
M  V30 4 C 6.58405 -4.04861 0 0
M  V30 5 C 5.02521 -4.04861 0 0
M  V30 6 O 5.02521 -4.94861 0 0
M  V30 7 O 1.90752 -2.24861 0 0
M  V30 8 C 1.90752 -1.34861 0 0
M  V30 9 C 2.71839 -0.95811 0 0
M  V30 10 C 3.49099 -1.41972 0 0
M  V30 11 C 4.16876 -0.827575 0 0
M  V30 12 O 5.04619 -1.02784 0 0
M  V30 13 O 3.81504 1.9984e-16 0 0
M  V30 14 C 2.91866 -0.0806754 0 0
M  V30 15 C 2.35752 0.622973 0 0
M  V30 16 C 1.45752 0.622973 0 0
M  V30 17 C 0.896377 -0.0806754 0 0
M  V30 18 C 1.09665 -0.95811 0 0
M  V30 19 C 0.324042 -1.41972 0 0
M  V30 20 O 0.243366 -2.3161 0 0
M  V30 21 C -0.353723 -0.827575 0 0
M  V30 22 C 0 0 0 0
M  V30 23 C 1.98584 -1.09714 0 0
M  V30 24 C 1.06702 1.43384 0 0
M  V30 25 C 3.57167 -2.3161 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 18
M  V30 9 1 8 9
M  V30 10 1 9 14
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 10 25
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 16 24
M  V30 21 1 17 22
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 18 23
M  V30 25 2 19 20
M  V30 26 1 19 21
M  V30 27 2 21 22
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
小偷堆心菊	Littlehead Sneezeweed	Helenium microcephalum

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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