CAS号:16503-32-5-短叶老鹳草素A - Brevelin A-科华智慧

1. 主信息

英文名:	Brevelin A
中文名:	短叶老鹳草素A
CAS编号:	16503-32-5
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：	brevilin A

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%	960	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 -2.8368 -1.3646 1.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -0.3654 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 1.9220 -2.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 -2.7824 -0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -2.4704 -1.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 1.5376 -0.7410 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9181 -0.8730 -0.1964 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1030 2.0249 0.7206 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1887 0.0003 -0.8302 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7784 -0.3772 0.9673 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5615 2.2166 1.1753 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4566 0.9912 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 -1.5760 -1.1343 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4055 2.2177 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8951 2.1414 -1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 3.2538 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 -1.9956 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 2.5469 2.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6697 3.3552 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.8041 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -1.6845 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 -2.0432 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -2.4613 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 -1.9275 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 -1.4825 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -1.7374 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 1.3102 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -0.2776 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 -0.4573 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 3.0772 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 0.9970 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.1037 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.4833 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 3.2374 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 1.8741 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 1.8142 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 3.9510 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 1.7400 3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 3.4702 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 2.6940 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 4.0966 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -0.3968 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 -1.4715 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 0.0024 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -2.7151 3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -1.6518 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -3.3404 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 -2.1698 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 -0.5924 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 -1.2389 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -2.2720 -0.5035 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] (Z)-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-UXPPPGSFSA-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
鹅不食草	Small Centipeda Herb	Herba Centipedae

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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