CAS号:33627-28-0-大花旋覆花素 - Britannin-科华智慧

1. 主信息

英文名:	Britannin
中文名:	大花旋覆花素
CAS编号:	33627-28-0
化学分子式：	C₁₉H₂₆O₇
化学分子量：	366.4 g/mol
SMILES：	CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2
来源：	-
结构类型：	-
其它名称或标识：	britannin

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%	640	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 52 54 0 1 0 0 0 0 0999 V2000 0.9800 -2.1204 -0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 0.7208 -0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -2.6253 1.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 1.8802 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 0.9711 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 -0.7501 -2.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 0.3812 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 -0.4870 1.0858 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8921 0.6364 0.2021 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1383 -1.0180 0.6162 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3609 -1.5824 0.9435 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3545 2.0842 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4153 0.5397 0.5187 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6816 -0.8468 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -0.0348 -0.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1481 1.3700 0.4426 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0803 2.3031 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -0.0632 2.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 3.1286 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -0.3902 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 0.8583 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1347 -1.5725 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -1.8211 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 0.6140 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -2.9940 -1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 0.8183 -1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 0.4373 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 -1.4365 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -2.0447 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 2.3365 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 1.3009 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -0.7776 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 -1.4223 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 0.0982 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 1.4011 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 2.2628 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 3.3335 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 -0.9143 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 0.7030 2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 0.3382 2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 2.8981 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2378 3.1860 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 4.1311 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -3.0593 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -2.4986 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 -1.6534 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 -3.7769 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -3.4068 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -2.6881 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 1.8183 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2910 0.7292 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8875 0.0567 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 44 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 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 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate

4.2 InChl

InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1

4.3 InChlKey

JXEGMONJOSAULB-IZZBGLMFSA-N

4.4 Canonical SMILES

CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2

4.5 lsomeric SMILES

C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.94806 -1.53822 0 0
M  V30 2 C 2.52914 -0.668323 0 0
M  V30 3 C 1.56362 -0.668323 0 0
M  V30 4 C 0.96163 0.0865483 0 0
M  V30 5 C 1.17648 1.02786 0 0
M  V30 6 C 2.04638 1.44678 0 0
M  V30 7 C 2.91628 1.02786 0 0
M  V30 8 C 3.13113 0.0865483 0 0
M  V30 9 C 4.09276 -2.41186e-15 0 0
M  V30 10 C 4.47223 0.88782 0 0
M  V30 11 C 3.74513 1.52307 0 0
M  V30 12 O 3.83168 2.4847 0 0
M  V30 13 O 4.58797 -0.828847 0 0
M  V30 14 C 5.55338 -0.814404 0 0
M  V30 15 O 6.02358 0.0288871 0 0
M  V30 16 C 6.04859 -1.64325 0 0
M  V30 17 C 1.96235 1.17701 0 0
M  V30 18 O 2.04638 3.37781 0 0
M  V30 19 C 1.21022 3.86057 0 0
M  V30 20 O 0.374054 3.37781 0 0
M  V30 21 C 1.21022 4.82609 0 0
M  V30 22 C 0.347631 1.52307 0 0
M  V30 23 C 0.261083 2.4847 0 0
M  V30 24 C -0.379472 0.88782 0 0
M  V30 25 O -1.32078 1.10267 0 0
M  V30 26 O 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 26
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 22
M  V30 9 1 6 7
M  V30 10 1 6 18
M  V30 11 1 7 11
M  V30 12 1 7 8
M  V30 13 1 7 17
M  V30 14 1 8 9
M  V30 15 1 9 10
M  V30 16 1 9 13
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 14 16
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 19 21
M  V30 25 2 22 23
M  V30 26 1 22 24
M  V30 27 2 24 25
M  V30 28 1 24 26
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