CAS号:79498-31-0-蓝萼甲素 - Glaucocalyxin A-科华智慧

1. 主信息

英文名:	Glaucocalyxin A
中文名:	蓝萼甲素
CAS编号:	79498-31-0
化学分子式：	C₂₀H₂₈O₄
化学分子量：	332.4 g/mol
SMILES：	CC1(C2CC(C34C(C2(CCC1=O)C)CCC(C3O)C(=C)C4=O)O)C
来源：	-
结构类型：	-
其它名称或标识：	(7R,14R)-ent-7,14,dihydroxy-(-)-kaur-16-en-3,15-dione glaucocalyxin A

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	10mg	HPLC≥98%	480	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	864	点击购买	2-8℃	现货	-
科华智慧	160mg	HPLC≥98%	3600	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 -1.2478 -2.8954 0.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -1.4518 1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 -0.8647 -2.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 0.4882 -0.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.4371 -0.1148 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4844 0.8333 -0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9850 0.8374 0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6597 -0.5424 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5581 -1.7391 -0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0875 -0.2694 1.2389 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8129 -1.7166 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 2.1620 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 0.8266 0.9403 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1942 -0.6786 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8304 1.9421 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 2.1613 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 -0.3962 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 1.1417 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 0.3671 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 1.9153 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 0.5611 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 -1.9108 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -0.8575 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8856 0.5236 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 0.7783 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.6088 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -1.8958 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 0.0311 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -2.6776 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -1.6866 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 2.3770 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 3.0216 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 0.8695 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 2.9399 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 1.8315 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 2.4152 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 2.9635 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 0.2879 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 1.4449 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 1.9795 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 2.1979 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 2.6492 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -1.9733 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -2.8531 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -1.8586 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -1.6839 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -1.0822 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 0.0400 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 -2.9383 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -1.8573 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 1.0698 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1554 0.1157 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 49 1 0 0 0 0 2 10 1 0 0 0 0 2 50 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione

4.2 InChl

InChI=1S/C20H28O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15,17,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1

4.3 InChlKey

UCDVIBNDYLUWFP-MJTHGBBVSA-N

4.4 Canonical SMILES

CC1(C2CC(C34C(C2(CCC1=O)C)CCC(C3O)C(=C)C4=O)O)C

4.5 lsomeric SMILES

C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.33662 1.09265 0 0
M  V30 2 C 2.91136 1.82922 0 0
M  V30 3 C 2.16538 1.39852 0 0
M  V30 4 C 2.16538 0.537135 0 0
M  V30 5 C 1.41939 0.106441 0 0
M  V30 6 C 0.67341 0.537135 0 0
M  V30 7 C 0.67341 1.39852 0 0
M  V30 8 C 1.41939 1.82922 0 0
M  V30 9 C 1.41939 2.6906 0 0
M  V30 10 C 2.16538 3.1213 0 0
M  V30 11 C 2.91136 2.6906 0 0
M  V30 12 O 3.64793 3.11586 0 0
M  V30 13 C 0.682828 2.25447 0 0
M  V30 14 C -6.65673e-05 1.93566 0 0
M  V30 15 C -0.839891 1.74388 0 0
M  V30 16 C -1.21378 0.967822 0 0
M  V30 17 C -0.196953 1.07293 0 0
M  V30 18 O -0.101116 1.49288 0 0
M  V30 19 C -0.839884 0.191675 0 0
M  V30 20 C -1.37283 -0.476726 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 O 0.190277 -0.833418 0 0
M  V30 23 O 1.41939 -0.744072 0 0
M  V30 24 C 3.76187 1.82922 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 2 24
M  V30 5 1 3 8
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 5 23
M  V30 10 1 6 17
M  V30 11 1 6 21
M  V30 12 1 6 7
M  V30 13 1 7 8
M  V30 14 1 7 14
M  V30 15 1 8 9
M  V30 16 1 8 13
M  V30 17 1 9 10
M  V30 18 1 10 11
M  V30 19 2 11 12
M  V30 20 1 14 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 16 19
M  V30 24 1 17 18
M  V30 25 2 19 20
M  V30 26 1 19 21
M  V30 27 2 21 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
蓝萼香茶菜	Bluesepal Rabdosia	Isodon japonica var. glaucocalyx
尾叶香茶菜	Taillikeleaf Rabdosia	Rabdosia excisa

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	29899333
GLIS1	1p32.3	29899333
PIK3CA	3q26.32	29899333
PIK3CB	3q22.3	29899333
PIK3CD	1p36.22	29899333
PIK3CG	7q22.3	29899333
PIK3R1	5q13.1	29899333

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8. 相关疾病

疾病名称	疾病类型	参考文献
Osteosarcoma	disease	29899333

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