CAS号:241125-81-5-西伯利亚远志呫吨酮B - Sibiricaxanthone B-科华智慧

1. 主信息

英文名:	Sibiricaxanthone B
中文名:	西伯利亚远志呫吨酮B
CAS编号:	241125-81-5
化学分子式：	C₂₄H₂₆O₁₄
化学分子量：	538.5 g/mol
SMILES：	C1C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O
来源：	远志
结构类型：	呫吨酮类
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≥98%	896	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 64 68 0 1 0 0 0 0 0999 V2000 2.1708 -1.4964 0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 1.9300 0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 -1.5785 -1.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -1.8301 -0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5639 0.4162 0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -4.4285 -1.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 -4.5002 0.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 -4.3261 -0.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 4.2220 0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 0.2274 2.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 2.0983 -2.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 1.9356 -1.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 0.1794 2.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4206 0.7233 1.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 -0.4905 0.0795 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4182 -0.6733 0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4320 0.8888 0.5208 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2560 0.5304 0.0257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5074 -2.3276 -0.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4637 -3.6097 -0.4675 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6466 -3.3409 0.5310 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6173 1.8356 0.5039 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6891 -2.2100 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 1.1568 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -4.2456 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 3.0565 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 0.8086 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 1.7530 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 1.0612 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 2.0031 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 1.6570 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 0.7051 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 1.0121 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 1.6106 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 0.7109 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1431 1.9107 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2678 1.0131 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3218 1.6118 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -0.5732 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 -0.8609 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 0.9650 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 0.5338 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -2.8282 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 -2.8904 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 1.8851 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -2.1978 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 -1.6245 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -5.2638 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 -3.6587 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 3.0902 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 3.0647 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 -1.7017 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4809 0.4235 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.5345 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -5.1196 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 2.4673 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -4.7369 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 4.9859 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -0.0029 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 2.4965 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0007 0.2444 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1964 2.3771 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2805 1.8482 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1990 0.3132 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 18 1 0 0 0 0 5 53 1 0 0 0 0 6 20 1 0 0 0 0 6 54 1 0 0 0 0 7 21 1 0 0 0 0 7 55 1 0 0 0 0 8 25 1 0 0 0 0 8 57 1 0 0 0 0 9 26 1 0 0 0 0 9 58 1 0 0 0 0 10 27 1 0 0 0 0 10 59 1 0 0 0 0 11 28 1 0 0 0 0 11 60 1 0 0 0 0 12 31 1 0 0 0 0 12 34 1 0 0 0 0 13 32 2 0 0 0 0 14 37 1 0 0 0 0 14 64 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 28 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 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-one

4.2 InChl

InChI=1S/C24H26O14/c25-5-13-17(30)19(32)21(38-23-22(33)24(34,6-26)7-35-23)20(37-13)14-10(28)4-12-15(18(14)31)16(29)9-3-8(27)1-2-11(9)36-12/h1-4,13,17,19-23,25-28,30-34H,5-7H2/t13-,17-,19+,20+,21-,22+,23+,24-/m1/s1

4.3 InChlKey

LLMCZIBSELEBMK-UKHOTDCGSA-N

4.4 Canonical SMILES

C1C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O

4.5 lsomeric SMILES

C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.51088 -0.336408 0 0
M  V30 2 C 8.01088 -1.20243 0 0
M  V30 3 C 7.03273 -0.994522 0 0
M  V30 4 C 6.9282 5.32907e-15 0 0
M  V30 5 O 7.84175 0.406737 0 0
M  V30 6 O 6.06218 0.5 0 0
M  V30 7 C 6.06218 1.5 0 0
M  V30 8 C 6.9282 2 0 0
M  V30 9 C 6.9282 3 0 0
M  V30 10 C 6.06218 3.5 0 0
M  V30 11 O 5.19615 3 0 0
M  V30 12 C 5.19615 2 0 0
M  V30 13 C 4.33013 1.5 0 0
M  V30 14 C 3.4641 2 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 C 2.59808 0.5 0 0
M  V30 17 C 3.4641 1.77636e-15 0 0
M  V30 18 C 4.33013 0.5 0 0
M  V30 19 O 5.19615 3.33067e-16 0 0
M  V30 20 O 1.73205 1.05471e-15 0 0
M  V30 21 C 0.866025 0.5 0 0
M  V30 22 C 0.866025 1.5 0 0
M  V30 23 C 1.73205 2 0 0
M  V30 24 O 1.73205 3 0 0
M  V30 25 C 2.77556e-16 2 0 0
M  V30 26 C -0.866025 1.5 0 0
M  V30 27 C -0.866025 0.5 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 O -1.73205 2 0 0
M  V30 30 O 3.4641 3 0 0
M  V30 31 C 6.06218 4.5 0 0
M  V30 32 O 6.9282 5 0 0
M  V30 33 O 7.79423 3.5 0 0
M  V30 34 O 7.79423 1.5 0 0
M  V30 35 O 6.28959 -1.66365 0 0
M  V30 36 C 7.90635 -2.19696 0 0
M  V30 37 O 8.71537 -2.78474 0 0
M  V30 38 O 8.8199 -1.79022 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 36
M  V30 5 1 2 38
M  V30 6 1 3 4
M  V30 7 1 3 35
M  V30 8 1 4 5
M  V30 9 1 4 6
M  V30 10 1 6 7
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 34
M  V30 15 1 9 10
M  V30 16 1 9 33
M  V30 17 1 10 11
M  V30 18 1 10 31
M  V30 19 1 11 12
M  V30 20 1 12 13
M  V30 21 1 13 18
M  V30 22 2 13 14
M  V30 23 1 14 15
M  V30 24 1 14 30
M  V30 25 1 15 23
M  V30 26 2 15 16
M  V30 27 1 16 17
M  V30 28 1 16 20
M  V30 29 2 17 18
M  V30 30 1 18 19
M  V30 31 1 20 21
M  V30 32 1 21 28
M  V30 33 2 21 22
M  V30 34 1 22 23
M  V30 35 1 22 25
M  V30 36 2 23 24
M  V30 37 2 25 26
M  V30 38 1 26 27
M  V30 39 1 26 29
M  V30 40 2 27 28
M  V30 41 1 31 32
M  V30 42 1 36 37
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