CAS号:80681-44-3-亥茅酚苷 - sec-o-Glucosylhamaudol-科华智慧

1. 主信息

英文名:	sec-o-Glucosylhamaudol
中文名:	亥茅酚苷
CAS编号:	80681-44-3
化学分子式：	C₂₁H₂₆O₁₀
化学分子量：	438.4 g/mol
SMILES：	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC4C(C(C(C(O4)CO)O)O)O)(C)C)O
来源：	珊瑚菜防风
结构类型：	色原酮类
其它名称或标识：	-

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≥97%	360	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 57 60 0 1 0 0 0 0 0999 V2000 1.4400 -0.7352 -0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 0.5733 0.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -2.4382 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -1.4339 -2.5025 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 0.6473 -3.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5239 1.3612 -0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 1.5061 2.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 2.1876 1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0820 -0.6925 -0.9796 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 3.0127 0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 -0.9948 1.0384 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2771 -2.3754 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8524 -0.5299 -0.2926 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2799 -0.2527 -1.7338 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7586 0.1275 -1.8119 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0027 0.1320 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 1.2029 -0.7834 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5898 0.8170 0.6039 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3442 -0.0839 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -3.4770 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -2.7418 2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -1.3352 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 1.9273 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 0.9791 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -1.5144 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 0.7909 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 -0.4504 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 1.8966 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7716 1.5842 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9955 0.3466 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2825 -0.0373 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -0.9847 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 -1.4427 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 0.5369 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 -0.7591 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 1.0897 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 0.1755 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 2.1629 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 -0.0914 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -4.4605 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -3.3281 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -3.5130 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -2.0481 2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 -3.7319 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -2.7523 3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 2.8397 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 2.1505 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 -2.1494 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -2.4857 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 0.8914 -3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9098 0.5163 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 2.2289 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 2.8310 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5073 2.3764 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7622 -0.8510 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0953 -0.3789 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9882 0.7985 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 48 1 0 0 0 0 5 15 1 0 0 0 0 5 50 1 0 0 0 0 6 17 1 0 0 0 0 6 51 1 0 0 0 0 7 23 1 0 0 0 0 7 52 1 0 0 0 0 8 24 1 0 0 0 0 8 53 1 0 0 0 0 9 27 1 0 0 0 0 9 30 1 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S)-5-hydroxy-2,2,8-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one

4.2 InChl

InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14+,17-,18+,19-,20+/m1/s1

4.3 InChlKey

QVUPQEXKTXSMKX-JJDILSOYSA-N

4.4 Canonical SMILES

CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC4C(C(C(C(O4)CO)O)O)O)(C)C)O

4.5 lsomeric SMILES

CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 0.5 0 0
M  V30 2 C 6.9282 -6.21725e-15 0 0
M  V30 3 C 6.9282 -1 0 0
M  V30 4 C 6.06218 -1.5 0 0
M  V30 5 O 6.06218 -2.5 0 0
M  V30 6 C 5.19615 -1 0 0
M  V30 7 C 4.33013 -1.5 0 0
M  V30 8 C 3.4641 -1 0 0
M  V30 9 C 3.4641 -2.88658e-15 0 0
M  V30 10 C 4.33013 0.5 0 0
M  V30 11 C 5.19615 -4.88498e-15 0 0
M  V30 12 O 6.06218 0.5 0 0
M  V30 13 O 2.59808 0.5 0 0
M  V30 14 C 1.73205 -1.22125e-15 0 0
M  V30 15 C 1.73205 -1 0 0
M  V30 16 C 2.59808 -1.5 0 0
M  V30 17 O 0.866025 -1.5 0 0
M  V30 18 C -4.44089e-16 -1 0 0
M  V30 19 C -0.866025 -1.5 0 0
M  V30 20 C -1.73205 -1 0 0
M  V30 21 C -1.73205 3.33067e-16 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 23 O 0 -0 0 0
M  V30 24 C -0.866025 1.5 0 0
M  V30 25 O -1.73205 2 0 0
M  V30 26 O -2.59808 0.5 0 0
M  V30 27 O -2.59808 -1.5 0 0
M  V30 28 O -0.866025 -2.5 0 0
M  V30 29 C 1.23205 0.866025 0 0
M  V30 30 C 0.732051 -0 0 0
M  V30 31 O 4.33013 -2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 31
M  V30 11 1 8 16
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 13
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 29
M  V30 20 1 14 30
M  V30 21 1 15 16
M  V30 22 1 15 17
M  V30 23 1 17 18
M  V30 24 1 18 23
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 19 28
M  V30 28 1 20 21
M  V30 29 1 20 27
M  V30 30 1 21 22
M  V30 31 1 21 26
M  V30 32 1 22 23
M  V30 33 1 22 24
M  V30 34 1 24 25
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