CAS号:104012-37-5-款冬酮 - Tussilagone-科华智慧

1. 主信息

英文名:	Tussilagone
中文名:	款冬酮
CAS编号:	104012-37-5
化学分子式：	C₂₃H₃₄O₅
化学分子量：	390.5 g/mol
SMILES：	CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C
来源：	款冬
结构类型：	倍半萜类
其它名称或标识：	(7R,14R)-14-acetoxy-7-((2'E)-3'-methylpent-2'-enoyloxy)-oplopanone 14-acetoxy-7-(3'-ethylcrotonoyloxy)-notonipetranone 14-acetoxy-7B-(3'-ethylcrotonoyloxy)-notonipetranone L 652469 L-652,469

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%	480	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 62 63 0 1 0 0 0 0 0999 V2000 2.5611 0.4465 -0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 -0.6373 1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 -2.7787 0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -1.1690 -1.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1788 0.6732 0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 0.1652 -0.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0597 -0.9810 -0.6986 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3255 1.4222 0.0157 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1155 -0.4618 0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7255 1.8328 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -2.1972 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 -0.5833 -1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 2.6014 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 0.6976 -1.4028 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0691 -1.9221 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 0.0831 0.2949 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4602 3.7804 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 3.0145 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -1.2653 -2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 -0.0321 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -0.5164 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7188 -0.2344 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -0.6375 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5315 -1.0768 2.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4085 0.0385 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2266 -0.1031 2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 1.0114 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3033 -1.1709 2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 0.3863 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -1.1616 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 1.1652 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -0.4232 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 2.1473 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 2.6716 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -3.1332 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 -2.2284 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 2.3157 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 1.0389 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 1.1298 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 4.5344 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 4.2844 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 3.4686 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 2.2047 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 3.7537 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 3.5081 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -2.1851 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 -0.9155 -3.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 -1.0009 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7577 0.7323 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 0.0921 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -1.3491 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -0.9589 3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4839 -2.1241 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5752 -0.7512 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6772 0.8589 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5629 -0.3717 3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9824 0.7097 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 1.0987 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 2.0123 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 -2.1494 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0190 -0.9230 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8576 -1.2600 3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 15 2 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 16 20 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 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,3aR,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate

4.2 InChl

InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17+,18+,20-,22+,23+/m1/s1

4.3 InChlKey

CFUPNMDNSQIWBB-UUVDBSHOSA-N

4.4 Canonical SMILES

CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C

4.5 lsomeric SMILES

CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@@H](C)OC(=O)C)C(C)C)/C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.81708 5.80902 0 0
M  V30 2 C -1.81708 4.80902 0 0
M  V30 3 C -2.68311 4.30902 0 0
M  V30 4 C -2.68311 3.30902 0 0
M  V30 5 C -3.54913 2.80902 0 0
M  V30 6 O -4.41516 3.30902 0 0
M  V30 7 O -3.54913 1.80902 0 0
M  V30 8 C -2.68311 1.30902 0 0
M  V30 9 C -2.68311 0.309017 0 0
M  V30 10 C -1.81708 -0.190983 0 0
M  V30 11 C -0.951057 0.309017 0 0
M  V30 12 C -0.951057 1.30902 0 0
M  V30 13 C -1.81708 1.80902 0 0
M  V30 14 C -1.81708 2.80902 0 0
M  V30 15 C -2.22045e-16 1.61803 0 0
M  V30 16 C 0.587785 0.809017 0 0
M  V30 17 O 1.58779 0.809017 0 0
M  V30 18 C 0 0 0 0
M  V30 19 C 0.309017 -0.951057 0 0
M  V30 20 C -0.360114 -1.6942 0 0
M  V30 21 O 1.28716 -1.15897 0 0
M  V30 22 C 1.59618 -2.11002 0 0
M  V30 23 O 0.927051 -2.85317 0 0
M  V30 24 C 2.57433 -2.31794 0 0
M  V30 25 C -1.81708 -1.19098 0 0
M  V30 26 C -2.68311 -1.69098 0 0
M  V30 27 C -0.951057 -1.69098 0 0
M  V30 28 C -3.54913 4.80902 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 28
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 1 8 13
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 10 25
M  V30 14 1 11 18
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 12 15
M  V30 18 2 13 14
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 18
M  V30 22 1 18 19
M  V30 23 1 19 20
M  V30 24 1 19 21
M  V30 25 1 21 22
M  V30 26 2 22 23
M  V30 27 1 22 24
M  V30 28 1 25 26
M  V30 29 1 25 27
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