CAS号:59870-65-4-光甘草醇 - Glabrol-科华智慧

1. 主信息

英文名:	Glabrol
中文名:	光甘草醇
CAS编号:	59870-65-4
化学分子式：	C₂₅H₂₈O₄
化学分子量：	392.5 g/mol
SMILES：	CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)C
来源：	-
结构类型：	-
其它名称或标识：	glabrol

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	5mg	HPLC≥98%	960	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 57 59 0 1 0 0 0 0 0999 V2000 1.0456 -0.4795 -0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 -3.1479 2.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 2.0577 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9704 -1.9744 -1.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -1.8386 -0.2619 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9090 -2.4148 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -1.8719 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 -0.3384 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 -1.2249 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -2.3524 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 0.7749 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -1.2007 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 1.7437 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 -1.2318 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -2.5741 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 -1.0207 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 0.9817 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 0.0833 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 -1.9340 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 -0.5067 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 -2.6051 -1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 2.8621 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 0.9205 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 3.1673 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 2.0483 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 4.3018 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 2.3530 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 3.4443 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 1.9771 2.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -2.4235 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -3.4596 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 -1.8498 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -0.6399 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 2.2058 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5503 1.2004 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 -3.1017 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -1.6990 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 0.2362 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0436 -1.0230 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 -0.5755 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 -3.1538 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 3.4956 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 1.0350 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 2.0356 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 -1.2288 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 4.9838 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 4.8814 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 3.9188 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 1.5508 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 3.0091 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 1.8938 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7997 3.4416 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 3.9676 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 4.0091 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 1.1175 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 2.8585 2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 1.9596 3.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 44 1 0 0 0 0 4 19 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 22 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1

4.3 InChlKey

CUFAXDWQDQQKFF-DEOSSOPVSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)C

4.5 lsomeric SMILES

CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 -6.5 0 0
M  V30 2 C -5.19615 -6 0 0
M  V30 3 C -5.19615 -5 0 0
M  V30 4 C -4.33013 -4.5 0 0
M  V30 5 C -4.33013 -3.5 0 0
M  V30 6 C -5.19615 -3 0 0
M  V30 7 C -5.19615 -2 0 0
M  V30 8 C -4.33013 -1.5 0 0
M  V30 9 C -3.4641 -2 0 0
M  V30 10 C -3.4641 -3 0 0
M  V30 11 C -2.59808 -1.5 0 0
M  V30 12 C -2.59808 -0.5 0 0
M  V30 13 C -1.73205 -5.32907e-15 0 0
M  V30 14 O -1.73205 1 0 0
M  V30 15 C -0.866025 -0.5 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 O -1.73205 -2 0 0
M  V30 18 C 5.10703e-15 -2 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 C 0.866025 -0.5 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 O 1.73205 -2 0 0
M  V30 23 C 8.65974e-15 -3 0 0
M  V30 24 C 0.866025 -3.5 0 0
M  V30 25 C 0.866025 -4.5 0 0
M  V30 26 C 1.59872e-14 -5 0 0
M  V30 27 C 1.73205 -5 0 0
M  V30 28 O -6.06218 -3.5 0 0
M  V30 29 C -6.06218 -6.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 29
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 28
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 17
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 15
M  V30 19 1 15 21
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 18
M  V30 23 2 18 19
M  V30 24 1 18 23
M  V30 25 1 19 20
M  V30 26 1 19 22
M  V30 27 2 20 21
M  V30 28 1 23 24
M  V30 29 2 24 25
M  V30 30 1 25 26
M  V30 31 1 25 27
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
甘草	Root of Ural Licorice	Radix Glycyrrhizae
光果甘草	Licorice	Glycyrrhiza glabra
黄甘草	Yellow Licorice	Glycyrrhiza kansuensis

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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