CAS号:77-06-5-赤霉素GA3 - Gibberellic acid-科华智慧

1. 主信息

英文名:	Gibberellic acid
中文名:	赤霉素GA3
CAS编号:	77-06-5
化学分子式：	C₁₉H₂₂O₆
化学分子量：	346.4 g/mol
SMILES：	CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
来源：	-
结构类型：	二萜类
其它名称或标识：	GA(3) gibberellin GA3 gibberellin gibberellic acid gibberellic acid, (1alpha,2beta,4aalpha,4bbeta,6alpha,10beta)-isomer gibberellic acid, monoammonium salt

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	250mg	HPLC≥90%	160	点击购买	2-8℃	现货	-
科华智慧	1.2ml	100μg/ml in acetonitrile	104	点击购买	2-8℃	现货	-
科华智慧	5g	BR，90%	32	点击购买	2-8℃	现货	-
科华智慧	25g	BR，90%	120	点击购买	2-8℃	现货	-
科华智慧	100g	BR，90%	400	点击购买	2-8℃	现货	-
科华智慧	500g	BR，90%	1600	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 47 51 0 1 0 0 0 0 0999 V2000 -1.1261 1.4832 -1.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 0.5458 -1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -0.4457 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 0.9455 -2.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 -3.2870 -1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -3.0278 1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -0.3293 -0.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7075 1.0373 0.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2281 -0.3770 0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7999 1.0871 0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1030 -1.0981 -0.3955 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1327 -0.0873 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 -0.2285 -0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3186 0.5706 -0.4804 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1454 -1.0407 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 2.2624 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.0194 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 -0.3033 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 1.9259 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 0.4773 0.6698 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2367 0.7716 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 -2.5553 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 -1.5268 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 1.6213 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 -0.4408 1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.9964 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -0.7626 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -1.0148 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 0.5474 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 -1.0270 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -2.0904 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 -0.9908 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 3.1230 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 2.5623 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 2.7203 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 2.2918 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 2.7745 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 0.8777 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -1.8958 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -2.3138 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 -1.3769 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 2.2175 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 0.9858 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 0.1079 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 -1.1038 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 -1.0500 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -4.2450 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 20 1 0 0 0 0 3 46 1 0 0 0 0 4 21 2 0 0 0 0 5 22 1 0 0 0 0 5 47 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 19 1 0 0 0 0 11 22 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 19 24 2 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

4.2 InChl

InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

4.3 InChlKey

IXORZMNAPKEEDV-OBDJNFEBSA-N

4.4 Canonical SMILES

CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O

4.5 lsomeric SMILES

C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.998483 -1.05507 0 0
M  V30 2 C -1.00956e-15 -1 0 0
M  V30 3 C -0.369335 -1.61816 0 0
M  V30 4 C -1.08291 -1.71482 0 0
M  V30 5 C -1.60339 -1.21719 0 0
M  V30 6 C -1.53884 -0.5 0 0
M  V30 7 C -0.951057 -1.30902 0 0
M  V30 8 C -1.53884 -2.11803 0 0
M  V30 9 C -2.4899 -1.80902 0 0
M  V30 10 C -2.4899 -0.809017 0 0
M  V30 11 C -3.35592 -0.309017 0 0
M  V30 12 C -4.22195 -0.809017 0 0
M  V30 13 C -4.22195 -1.80902 0 0
M  V30 14 C -3.35592 -2.30902 0 0
M  V30 15 C -3.78894 -2.55902 0 0
M  V30 16 C -4.28894 -3.42504 0 0
M  V30 17 C -2.92291 -2.55902 0 0
M  V30 18 O -5.20393 -1.62003 0 0
M  V30 19 C -1.22982 -3.06909 0 0
M  V30 20 O -1.89896 -3.81224 0 0
M  V30 21 O -0.251677 -3.277 0 0
M  V30 22 O -0.951057 0.309017 0 0
M  V30 23 C 0 0 0 0
M  V30 24 O 0.809017 0.587785 0 0
M  V30 25 O 0.181562 -2.45274 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 23
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 3 25
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 6 10
M  V30 10 1 6 7
M  V30 11 1 6 22
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 19
M  V30 15 1 9 14
M  V30 16 1 9 17
M  V30 17 1 9 10
M  V30 18 1 10 11
M  V30 19 1 11 12
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 15
M  V30 23 1 13 18
M  V30 24 2 15 16
M  V30 25 1 15 17
M  V30 26 2 19 20
M  V30 27 1 19 21
M  V30 28 1 22 23
M  V30 29 2 23 24
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
锦鸡儿根	Caragana sinica (Buchoz)Rehd.	-

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型