CAS号:5088-75-5-新甘草苷 - Neoliquiritin-科华智慧

1. 主信息

英文名:	Neoliquiritin
中文名:	新甘草苷
CAS编号:	5088-75-5
化学分子式：	C₂₁H₂₂O₉
化学分子量：	418.4 g/mol
SMILES：	C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)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%	700	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 52 55 0 1 0 0 0 0 0999 V2000 3.3394 -0.1390 -0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -1.1194 1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5616 1.5488 1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7498 2.5314 -1.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 0.6639 2.8395 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 0.4357 -3.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 -0.2196 0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 -3.9421 -1.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1998 3.2886 0.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 1.5012 0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2651 1.3302 -0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4797 0.3390 1.4747 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8737 1.0166 -1.2636 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1456 0.0590 0.7832 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9150 0.7264 -2.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -1.5302 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 -0.4445 -0.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5575 -1.8783 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -1.1017 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -2.3747 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -0.6867 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 -2.8305 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -2.7917 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1488 0.5538 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 -3.2203 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4600 1.5016 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 0.5251 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4851 2.4208 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 1.4444 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1990 2.3922 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 2.4609 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 0.5300 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 -0.5612 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 1.8570 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 0.9029 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 -0.1494 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 1.5836 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9887 0.7010 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 3.2452 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 1.4618 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 -0.2606 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 -2.0458 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 -2.1259 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 0.2914 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -3.4497 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 0.2496 -4.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 -4.2124 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 1.5365 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 -0.1976 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7230 3.1567 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4351 1.4133 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5850 3.1242 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 17 1 0 0 0 0 7 19 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 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 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 18 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 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 47 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

(2S)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1

4.3 InChlKey

HJBUYKZTEBZNSH-ZRWXNEIDSA-N

4.4 Canonical SMILES

C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O

4.5 lsomeric SMILES

C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 2.5 0 0
M  V30 2 C -0.866025 1.5 0 0
M  V30 3 O -1.73205 1 0 0
M  V30 4 C -2.59808 1.5 0 0
M  V30 5 C -2.59808 2.5 0 0
M  V30 6 C -1.73205 3 0 0
M  V30 7 O -1.73205 4 0 0
M  V30 8 C -3.4641 3 0 0
M  V30 9 C -4.33013 2.5 0 0
M  V30 10 C -4.33013 1.5 0 0
M  V30 11 C -3.4641 1 0 0
M  V30 12 O -5.19615 1 0 0
M  V30 13 C -6.06218 1.5 0 0
M  V30 14 C -6.9282 1 0 0
M  V30 15 C -7.79423 1.5 0 0
M  V30 16 C -7.79423 2.5 0 0
M  V30 17 C -6.9282 3 0 0
M  V30 18 O -6.06218 2.5 0 0
M  V30 19 C -6.9282 4 0 0
M  V30 20 O -7.79423 4.5 0 0
M  V30 21 O -8.66025 3 0 0
M  V30 22 O -8.66025 1 0 0
M  V30 23 O -6.9282 1.77636e-15 0 0
M  V30 24 C -1.11022e-16 1 0 0
M  V30 25 C 0.866025 1.5 0 0
M  V30 26 C 1.73205 1 0 0
M  V30 27 C 1.73205 -8.88178e-16 0 0
M  V30 28 C 0.866025 -0.5 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 O 2.59808 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 24
M  V30 5 1 3 4
M  V30 6 1 4 11
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 8
M  V30 10 2 6 7
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 1 12 13
M  V30 16 1 13 18
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 23
M  V30 20 1 15 16
M  V30 21 1 15 22
M  V30 22 1 16 17
M  V30 23 1 16 21
M  V30 24 1 17 18
M  V30 25 1 17 19
M  V30 26 1 19 20
M  V30 27 1 24 29
M  V30 28 2 24 25
M  V30 29 1 25 26
M  V30 30 2 26 27
M  V30 31 1 27 28
M  V30 32 1 27 30
M  V30 33 2 28 29
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
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
甘草	Root of Ural Licorice	Radix Glycyrrhizae
黄精	Rhizome of Fragrant Solomonseal	Rhizoma Polygoti

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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