CAS号:2945-88-2-槐属双苷 - Sophorabioside-科华智慧

1. 主信息

英文名:	Sophorabioside
中文名:	槐属双苷
CAS编号:	2945-88-2
化学分子式：	C₂₇H₃₀O₁₄
化学分子量：	578.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O
来源：	槐
结构类型：	异黄酮类/二氢异黄酮类
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	10mg	HPLC≥98%	2240	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 71 75 0 1 0 0 0 0 0999 V2000 4.3372 -0.0784 -0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -2.3218 0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 1.2953 1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -2.6333 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 0.0033 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -4.8593 -0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7238 1.1637 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 2.9303 -2.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 4.3916 -0.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -4.4137 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 2.4842 0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 -1.4084 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9131 -2.1860 -0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2167 1.2233 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -1.2016 0.1925 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3481 -2.4896 -0.3526 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5417 -3.7150 0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4907 0.3632 0.2608 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4950 0.9701 -0.7172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2266 -1.1496 -0.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0520 -3.5133 -0.2098 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9886 2.3074 -1.2604 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5846 3.2434 -0.1208 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6156 2.5282 0.8309 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2130 -4.6731 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 3.3708 2.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 0.2184 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 0.2566 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 0.3964 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 0.4753 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5766 0.6154 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 0.6548 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 0.8848 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 -0.2389 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 2.1284 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2211 0.1287 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5779 1.4762 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2055 -0.8563 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9209 1.8466 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5482 -0.4833 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9053 0.8651 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 -1.1404 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 -2.4377 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 -3.9024 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9939 -0.4602 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7014 0.2887 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 -1.0606 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 -3.4245 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 2.1386 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 3.5865 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 2.3229 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -4.7755 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -5.6209 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 2.8108 2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 4.3025 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 3.6120 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0353 -3.4632 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8606 -4.7045 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5335 1.6392 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6548 3.7836 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 5.0516 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -3.5659 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.1164 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 0.3869 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 0.5019 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 0.7564 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 3.0203 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2014 2.8964 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3215 -1.2430 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7364 -2.6971 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7598 0.4200 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 57 1 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 17 1 0 0 0 0 6 58 1 0 0 0 0 7 19 1 0 0 0 0 7 59 1 0 0 0 0 8 22 1 0 0 0 0 8 60 1 0 0 0 0 9 23 1 0 0 0 0 9 61 1 0 0 0 0 10 25 1 0 0 0 0 10 62 1 0 0 0 0 11 35 1 0 0 0 0 11 37 1 0 0 0 0 12 34 2 0 0 0 0 13 38 1 0 0 0 0 13 70 1 0 0 0 0 14 41 1 0 0 0 0 14 71 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 68 1 0 0 0 0 40 41 2 0 0 0 0 40 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one

4.2 InChl

InChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(38-10)41-25-23(35)21(33)17(8-28)40-27(25)39-13-4-2-11(3-5-13)14-9-37-16-7-12(29)6-15(30)18(16)20(14)32/h2-7,9-10,17,19,21-31,33-36H,8H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26-,27+/m0/s1

4.3 InChlKey

SNJVNAXLTOIYQN-XQCQZFFBSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 -2.5 0 0
M  V30 2 C -3.4641 -3 0 0
M  V30 3 C -3.4641 -4 0 0
M  V30 4 C -4.33013 -4.5 0 0
M  V30 5 C -5.19615 -4 0 0
M  V30 6 C -5.19615 -3 0 0
M  V30 7 O -4.33013 -2.5 0 0
M  V30 8 O -6.06218 -2.5 0 0
M  V30 9 C -6.06218 -1.5 0 0
M  V30 10 C -6.9282 -1 0 0
M  V30 11 C -6.9282 -6.21725e-15 0 0
M  V30 12 C -6.06218 0.5 0 0
M  V30 13 O -5.19615 -5.77316e-15 0 0
M  V30 14 C -5.19615 -1 0 0
M  V30 15 O -4.33013 -1.5 0 0
M  V30 16 C -3.4641 -1 0 0
M  V30 17 C -3.4641 -3.55271e-15 0 0
M  V30 18 C -2.59808 0.5 0 0
M  V30 19 C -1.73205 -1.66533e-15 0 0
M  V30 20 C -1.73205 -1 0 0
M  V30 21 C -2.59808 -1.5 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 O -3.33067e-15 2 0 0
M  V30 25 C 0.866025 1.5 0 0
M  V30 26 C 1.73205 2 0 0
M  V30 27 C 2.59808 1.5 0 0
M  V30 28 C 2.59808 0.5 0 0
M  V30 29 C 1.73205 2.66454e-15 0 0
M  V30 30 C 0.866025 0.5 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 O 2.33147e-15 -1 0 0
M  V30 33 O 1.73205 -1 0 0
M  V30 34 O 3.4641 2 0 0
M  V30 35 C -6.06218 1.5 0 0
M  V30 36 O -6.9282 2 0 0
M  V30 37 O -7.79423 0.5 0 0
M  V30 38 O -7.79423 -1.5 0 0
M  V30 39 O -6.06218 -4.5 0 0
M  V30 40 O -4.33013 -5.5 0 0
M  V30 41 O -2.59808 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 41
M  V30 6 1 4 5
M  V30 7 1 4 40
M  V30 8 1 5 6
M  V30 9 1 5 39
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 38
M  V30 17 1 11 12
M  V30 18 1 11 37
M  V30 19 1 12 13
M  V30 20 1 12 35
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 19 20
M  V30 29 1 19 22
M  V30 30 2 20 21
M  V30 31 1 22 31
M  V30 32 2 22 23
M  V30 33 1 23 24
M  V30 34 1 24 25
M  V30 35 1 25 30
M  V30 36 2 25 26
M  V30 37 1 26 27
M  V30 38 2 27 28
M  V30 39 1 27 34
M  V30 40 1 28 29
M  V30 41 2 29 30
M  V30 42 1 29 33
M  V30 43 1 30 31
M  V30 44 2 31 32
M  V30 45 1 35 36
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
槐角	pod of Japanese pagodatree	fructus Sophorae

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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