CAS号:152-95-4-槐角苷 - Sophoricoside-科华智慧

1. 主信息

英文名:	Sophoricoside
中文名:	槐角苷
CAS编号:	152-95-4
化学分子式：	C₂₁H₂₀O₁₀
化学分子量：	432.4 g/mol
SMILES：	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O
来源：	槐银杏
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	sophoricoside

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%	60	点击购买	2-8℃	现货	-
科华智慧	1g	98%	96	点击购买	2-8℃	现货	-
科华智慧	5g	98%	288	点击购买	2-8℃	现货	-
科华智慧	25g	98%	784	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 51 54 0 1 0 0 0 0 0999 V2000 3.7534 -0.5343 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 1.7353 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 0.2851 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 -2.3719 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 2.3106 -0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 -3.0523 0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5525 2.0145 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 -1.3831 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4559 -2.8304 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5830 -0.4917 -0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 0.0129 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0133 -1.3510 0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4912 1.1165 0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5231 -1.5957 -0.1609 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0293 0.7260 -0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0505 -2.8985 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 1.5568 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0995 1.4606 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 1.4710 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 1.1906 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 1.2770 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 1.2875 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 0.9974 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 -0.3584 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -0.4095 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 0.7840 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 2.0499 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -1.6355 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5516 0.7587 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5030 -1.6583 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2230 -0.4639 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4958 -0.0019 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -1.4011 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6772 1.3496 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -1.6467 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 0.6755 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 -2.8851 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -3.7648 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 -0.4394 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5735 -2.3401 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 2.1237 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 -2.2733 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 1.5260 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 1.5621 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.2020 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.2250 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 3.0805 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1145 1.6880 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0336 -2.6078 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 -3.5552 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8803 -1.4178 -0.2040 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 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 24 2 0 0 0 0 9 28 1 0 0 0 0 9 50 1 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

ISQRJFLLIDGZEP-CMWLGVBASA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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 3.4641 -2 0 0
M  V30 2 C 2.59808 -1.5 0 0
M  V30 3 C 2.59808 -0.5 0 0
M  V30 4 C 3.4641 9.99201e-16 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 5.19615 -2 0 0
M  V30 8 C 6.06218 -1.5 0 0
M  V30 9 O 6.9282 -2 0 0
M  V30 10 C 6.9282 -3 0 0
M  V30 11 C 7.79423 -3.5 0 0
M  V30 12 C 7.79423 -4.5 0 0
M  V30 13 C 6.9282 -5 0 0
M  V30 14 C 6.06218 -4.5 0 0
M  V30 15 C 6.06218 -3.5 0 0
M  V30 16 C 5.19615 -3 0 0
M  V30 17 O 4.33013 -3.5 0 0
M  V30 18 O 5.19615 -5 0 0
M  V30 19 O 8.66025 -5 0 0
M  V30 20 O 1.73205 7.21645e-16 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 1.58406e-15 -2 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 O 0 0 0 0
M  V30 27 C -1.73205 -1.60982e-15 0 0
M  V30 28 O -2.59808 -0.5 0 0
M  V30 29 O -1.73205 -2 0 0
M  V30 30 O 3.26427e-15 -3 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 20
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 16
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 19
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 18
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 20 21
M  V30 24 1 21 26
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 22 31
M  V30 28 1 23 24
M  V30 29 1 23 30
M  V30 30 1 24 25
M  V30 31 1 24 29
M  V30 32 1 25 26
M  V30 33 1 25 27
M  V30 34 1 27 28
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
黄花木	Greenleaf Piptanthus, Evergreen Laburnum	Piptanthus nepalensis
南鹤虱	Fructus Carotae	-
山豆根	Vietmese Sophora Root	Radix Sophorae Tonkinensis

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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