CAS号:59122-93-9-新异甘草苷 - Neoisoliquiritine-科华智慧

1. 主信息

英文名:	Neoisoliquiritine
中文名:	新异甘草苷
CAS编号:	59122-93-9
化学分子式：	C₂₁H₂₂O₉
化学分子量：	418.4 g/mol
SMILES：	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	4-((1E)-3-(2,4-dihydroxyphenyl)-3-oxo-1-propen-1-yl)phenyl beta-D-glucopyranoside isoliquiritin neoisoliquiritin neoisoliquiritin, (E)-isomer

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 52 54 0 1 0 0 0 0 0999 V2000 -3.5467 -0.3710 -0.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0017 -3.0883 -0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3339 -1.0094 0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 1.4411 0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 0.5408 2.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -2.0872 -2.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 3.4194 -1.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6968 3.1002 -0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1534 -3.1473 0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 -1.7411 -0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9154 -1.1730 0.7807 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0305 -1.7044 -0.8020 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2400 0.1773 1.0205 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7482 0.1190 0.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6461 -2.1572 -2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 1.5935 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 2.4347 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 0.9066 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 2.5907 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 1.0626 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 1.9047 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 2.0521 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 0.8942 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 0.9766 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4388 -0.1080 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1129 -1.1231 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6561 -0.0908 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 -2.1493 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5725 -1.1171 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 -2.1463 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0587 -1.1683 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 -1.8791 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 -2.3562 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7352 0.9594 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -0.5346 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 -1.5059 -2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 -3.1872 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 -3.6060 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7325 -1.8802 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 -0.1431 2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 -1.1697 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 2.9680 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 0.2680 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 0.5429 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 3.3640 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 -0.0254 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 1.8927 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 -1.1545 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 0.7033 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -2.9429 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 -1.1095 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 -3.7724 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 22 2 0 0 0 0 9 30 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

4.2 InChl

InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

XQWFHGOIUZFQPJ-LXGDFETPSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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 30 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 2 0 0
M  V30 2 C 5.19615 3 0 0
M  V30 3 C 6.06218 3.5 0 0
M  V30 4 C 6.9282 3 0 0
M  V30 5 C 6.9282 2 0 0
M  V30 6 C 6.06218 1.5 0 0
M  V30 7 C 6.06218 0.5 0 0
M  V30 8 C 5.19615 -7.54952e-15 0 0
M  V30 9 C 4.33013 0.5 0 0
M  V30 10 O 4.33013 1.5 0 0
M  V30 11 C 3.4641 -5.32907e-15 0 0
M  V30 12 C 3.4641 -1 0 0
M  V30 13 C 2.59808 -1.5 0 0
M  V30 14 C 1.73205 -1 0 0
M  V30 15 C 1.73205 -4.66294e-15 0 0
M  V30 16 C 2.59808 0.5 0 0
M  V30 17 O 0.866025 -1.5 0 0
M  V30 18 C -1.22125e-15 -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 2.77556e-15 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 O 4.33013 -1.5 0 0
M  V30 30 O 6.06218 4.5 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 30
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 29
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 17
M  V30 20 2 15 16
M  V30 21 1 17 18
M  V30 22 1 18 23
M  V30 23 1 18 19
M  V30 24 1 19 20
M  V30 25 1 19 28
M  V30 26 1 20 21
M  V30 27 1 20 27
M  V30 28 1 21 22
M  V30 29 1 21 26
M  V30 30 1 22 23
M  V30 31 1 22 24
M  V30 32 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
鸡血藤	Suberect Spatholobus Stem	Caulis Millettiae; Caulis spatholobi

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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