CAS号:25654-31-3-大麻萜酚 - Cannabigerol-科华智慧

1. 主信息

英文名:	Cannabigerol
中文名:	大麻萜酚
CAS编号:	25654-31-3
化学分子式：	C₂₁H₃₂O₂
化学分子量：	316.5 g/mol
SMILES：	CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O
来源：	-
结构类型：	-
其它名称或标识：	cannabigerol

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%	1600	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 55 55 0 0 0 0 0 0 0999 V2000 -1.0685 -1.0345 -2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -2.7105 2.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 0.1290 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 -1.2606 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 0.3351 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 -1.4761 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 1.7340 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 -1.8748 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 -2.0919 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 -1.1540 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -1.9984 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -1.3543 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -2.1988 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 -0.1486 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 1.0338 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 -0.8866 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 2.3883 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3295 1.9586 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 -0.5065 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 2.5381 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 2.7633 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 2.9029 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 2.9125 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 0.9014 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 0.2687 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 -1.4214 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 -2.0323 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.1904 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -0.4208 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 1.8732 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 2.4915 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -2.9511 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 -2.4271 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -0.7441 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -2.2491 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 0.9074 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6900 1.0348 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -0.6002 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 3.1757 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 2.5591 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5785 1.8599 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 2.9637 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9289 1.2356 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3629 -1.0532 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7176 -1.0927 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5975 0.4070 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 2.4537 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -0.6799 -2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -2.4518 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 2.1181 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 2.8207 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 3.8780 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 2.3610 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 2.5146 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 3.9698 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 48 1 0 0 0 0 2 13 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 18 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol

4.2 InChl

InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+

4.3 InChlKey

QXACEHWTBCFNSA-SFQUDFHCSA-N

4.4 Canonical SMILES

CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O

4.5 lsomeric SMILES

CCCCCC1=CC(=C(C(=C1)O)C/C=C(\C)/CCC=C(C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -3 0 0
M  V30 2 C -2.59808 -3.5 0 0
M  V30 3 C -1.73205 -3 0 0
M  V30 4 C -1.73205 -2 0 0
M  V30 5 C -0.866025 -1.5 0 0
M  V30 6 C -0.866025 -0.5 0 0
M  V30 7 C -1.73205 2.22045e-16 0 0
M  V30 8 C -1.73205 1 0 0
M  V30 9 C -0.866025 1.5 0 0
M  V30 10 C -2.22045e-16 1 0 0
M  V30 11 C 0 -0 0 0
M  V30 12 O 0.866025 1.5 0 0
M  V30 13 C -0.866025 2.5 0 0
M  V30 14 C 6.66134e-16 3 0 0
M  V30 15 C 1.33227e-15 4 0 0
M  V30 16 C 0.866025 4.5 0 0
M  V30 17 C -0.866025 4.5 0 0
M  V30 18 C -0.866025 5.5 0 0
M  V30 19 C 1.77636e-15 6 0 0
M  V30 20 C 2.66454e-15 7 0 0
M  V30 21 C 0.866025 7.5 0 0
M  V30 22 C -0.866025 7.5 0 0
M  V30 23 O -2.59808 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 11
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 8 23
M  V30 11 1 9 10
M  V30 12 1 9 13
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 1 15 17
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 20 21
M  V30 23 1 20 22
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
麻花	Hemp Fimble Flower	Cannabis sativa
麻叶	Hemp Fimble Leaf	Cannabis sativa
印度大麻	Indian Hemp	Cannabis sativa var. indica

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7. 相关靶点

基因靶点	靶点位置	参考文献
BDNF	11p14.1	25252936
DNMT1	19p13.2	23869687
IGF1	12q23.2	25252936
PPARG	3p25.2	25252936

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8. 相关疾病

疾病名称	疾病类型	参考文献
Huntington Disease	disease	25252936

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