CAS号:16845-16-2-刺五加苷B1 - Eleutheroside B1-科华智慧

1. 主信息

英文名:	Eleutheroside B1
中文名:	刺五加苷B1
CAS编号:	16845-16-2
化学分子式：	C₁₇H₂₀O₁₀
化学分子量：	384.3 g/mol
SMILES：	COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O
来源：	-
结构类型：	-
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%	1280	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 47 49 0 1 0 0 0 0 0999 V2000 -1.8691 -0.8505 -1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 0.7584 0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 0.9495 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -1.6927 1.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 2.5535 -0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -3.4739 -0.6987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 -1.5170 0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 3.2099 -0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 -1.3751 0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 -2.3799 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 0.4600 0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0383 -1.0429 -0.0188 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1252 1.1909 -0.7217 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6104 -1.5895 -0.1504 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7451 0.5379 -0.8127 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5947 -3.0509 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 0.8427 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 -0.3062 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 2.0813 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 -0.1952 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 1.0312 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 2.1776 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 1.0740 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 -0.0481 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -1.3586 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -1.9131 1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 3.9266 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 0.6671 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6009 -1.2391 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 1.1784 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -1.5222 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 1.0048 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 -3.6949 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -3.1784 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 0.5720 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -1.4336 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 2.5739 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -2.8823 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 3.1486 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 2.0272 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3989 -0.0241 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 -1.1951 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -2.8895 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -2.0037 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 4.7735 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 3.2886 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 4.3090 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 12 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 19 1 0 0 0 0 8 27 1 0 0 0 0 9 20 1 0 0 0 0 9 25 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

4.2 InChl

InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17-/m1/s1

4.3 InChlKey

IKUQEFGEUOOPGY-FMKPUTLISA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 3 0 0
M  V30 2 O -2.59808 2.5 0 0
M  V30 3 C -2.59808 1.5 0 0
M  V30 4 C -1.73205 1 0 0
M  V30 5 C -1.73205 2.22045e-15 0 0
M  V30 6 C -2.59808 -0.5 0 0
M  V30 7 C -3.4641 3.77476e-15 0 0
M  V30 8 C -3.4641 1 0 0
M  V30 9 C -4.33013 -0.5 0 0
M  V30 10 C -4.33013 -1.5 0 0
M  V30 11 C -3.4641 -2 0 0
M  V30 12 O -3.4641 -3 0 0
M  V30 13 O -2.59808 -1.5 0 0
M  V30 14 O -0.866025 -0.5 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 O -0.866025 1.5 0 0
M  V30 17 C 8.32667e-16 1 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 C 1.73205 1 0 0
M  V30 20 C 1.73205 -6.66134e-16 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 C 0.866025 -1.5 0 0
M  V30 24 O 1.73205 -2 0 0
M  V30 25 O 2.59808 -0.5 0 0
M  V30 26 O 2.59808 1.5 0 0
M  V30 27 O 0.866025 2.5 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 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 16
M  V30 7 2 5 6
M  V30 8 1 5 14
M  V30 9 1 6 13
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 14 15
M  V30 18 1 16 17
M  V30 19 1 17 22
M  V30 20 1 17 18
M  V30 21 1 18 19
M  V30 22 1 18 27
M  V30 23 1 19 20
M  V30 24 1 19 26
M  V30 25 1 20 21
M  V30 26 1 20 25
M  V30 27 1 21 22
M  V30 28 1 21 23
M  V30 29 1 23 24
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