CAS号:21293-29-8-(S)-(+)-脱落酸 - Abscisic acid-科华智慧

1. 主信息

英文名:	Abscisic acid
中文名:	(S)-(+)-脱落酸
CAS编号:	21293-29-8
化学分子式：	C₁₅H₂₀O₄
化学分子量：	264.32 g/mol
SMILES：	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (S-(Z,E))- Abscisic Acid Abscisic Acid Monoammonium Salt, (R)-Isomer Abscisic Acid, (+,-)-Isomer Abscisic Acid, (E,E)-(+-)-Isomer

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	80	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	280	2-8℃	现货	-
科华智慧	500mg	90%	144	2-8℃	现货	-
科华智慧	1g	90%	214	2-8℃	现货	-
科华智慧	10g	90%	1440	2-8℃	现货	-
科华智慧	100mg	95%	64	2-8℃	现货	-
科华智慧	500mg	95%	240	2-8℃	现货	-
科华智慧	1g	95%	360	2-8℃	现货	-
科华智慧	10g	95%	2160	2-8℃	现货	-
科华智慧	100mg	高纯，97.5%	128	2-8℃	现货	-
科华智慧	500mg	高纯，97.5%	400	2-8℃	现货	-
科华智慧	1g	高纯，97.5%	640	2-8℃	现货	-
科华智慧	10g	高纯，97.5%	3840	2-8℃	现货	-
科华智慧	100mg	精制级，99%	168	2-8℃	现货	-
科华智慧	500mg	精制级，99%	544	2-8℃	现货	-
科华智慧	1g	精制级，99%	960	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 39 39 0 1 0 0 0 0 0999 V2000 -0.1461 -1.2388 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 1.1292 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 0.1375 1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 -1.5866 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -1.1821 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -0.3343 0.4202 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7709 -0.2439 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 0.6150 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -2.2308 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 -1.9828 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 0.6686 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 0.4707 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 1.0601 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 1.0863 2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 0.2754 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 1.0124 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 2.0927 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 0.6619 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -0.4104 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 -0.8348 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 0.3899 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -1.7813 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 -2.7493 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -2.9982 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 -1.3263 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -2.6343 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 -2.6186 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 1.2451 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4954 1.7406 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 -1.6025 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 1.8361 3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 1.5436 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 0.2506 3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -0.5064 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 2.5660 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 2.8803 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 1.6817 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 1.1839 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 -0.5291 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 30 1 0 0 0 0 2 11 2 0 0 0 0 3 19 1 0 0 0 0 3 39 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

4.2 InChl

InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1

4.3 InChlKey

JLIDBLDQVAYHNE-YKALOCIXSA-N

4.4 Canonical SMILES

CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C

4.5 lsomeric SMILES

CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -1.5 0 0
M  V30 2 C -0.866025 -0.5 0 0
M  V30 3 C -1.73205 -4.44089e-16 0 0
M  V30 4 C -1.73205 1 0 0
M  V30 5 O -2.59808 1.5 0 0
M  V30 6 C -0.866025 1.5 0 0
M  V30 7 C -4.73838e-16 1 0 0
M  V30 8 C 0 0 0 0
M  V30 9 C 0.5 -0.866025 0 0
M  V30 10 C 1.5 -0.866025 0 0
M  V30 11 C 2 -1.73205 0 0
M  V30 12 C 1.5 -2.59808 0 0
M  V30 13 C 2 -3.4641 0 0
M  V30 14 O 1.5 -4.33013 0 0
M  V30 15 O 3 -3.4641 0 0
M  V30 16 C 3 -1.73205 0 0
M  V30 17 O 1 1.13997e-15 0 0
M  V30 18 C 1 1 0 0
M  V30 19 C 0.5 1.86603 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 18
M  V30 10 1 7 19
M  V30 11 1 8 9
M  V30 12 1 8 17
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 16
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 13 15
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
布渣叶	Microctis Folium	-
山药	Common Yam Rhizome	Rhizoma Dioscoreae

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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