CAS号:1740-19-8-去氢松香酸 - Dehydroabietic acid-科华智慧

1. 主信息

英文名:	Dehydroabietic acid
中文名:	去氢松香酸
CAS编号:	1740-19-8
化学分子式：	C₂₀H₂₈O₂
化学分子量：	300.4 g/mol
SMILES：	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C
来源：	-
结构类型：	-
其它名称或标识：	dehydroabietic acid

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	20mg	HPLC≥98%	480	点击购买	-20℃	现货	-
科华智慧	1g	≥90%(HPLC)	64	点击购买	-20℃	现货	-
科华智慧	5g	≥90%(HPLC)	140	点击购买	-20℃	现货	-
科华智慧	25g	≥90%(HPLC)	307	点击购买	-20℃	现货	-
科华智慧	100g	≥90%(HPLC)	512	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 50 52 0 1 0 0 0 0 0999 V2000 -5.0959 -1.0123 -0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -1.9181 -1.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -0.3313 0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6697 0.9654 0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0688 -0.1254 0.2850 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1447 2.0186 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -1.4983 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 1.2858 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 1.8743 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 0.6549 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -1.8513 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 1.5705 1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -0.6584 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -0.4118 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 -1.1225 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 1.7016 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -0.8943 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 0.1546 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 1.4542 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -0.1166 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -1.0109 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6749 -0.7289 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 -0.6059 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 1.9726 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 3.0320 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -2.3907 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -1.2483 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 1.9705 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 1.2937 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 2.8548 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 1.2366 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -2.3934 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 -2.5320 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 0.8652 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 2.4591 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 1.8957 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -1.4789 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 0.1292 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 -0.1144 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 2.7325 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -1.9161 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 2.2902 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5540 -1.6492 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 0.8347 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 -2.0177 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 -1.1108 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 -0.5790 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 -0.0941 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 -0.8258 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -1.7246 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 43 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

4.2 InChl

InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1

4.3 InChlKey

NFWKVWVWBFBAOV-MISYRCLQSA-N

4.4 Canonical SMILES

CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C

4.5 lsomeric SMILES

CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -1 0 0
M  V30 2 C 3.4641 8.32667e-16 0 0
M  V30 3 C 4.33013 0.5 0 0
M  V30 4 C 2.59808 0.5 0 0
M  V30 5 C 1.73205 6.38378e-16 0 0
M  V30 6 C 0.866025 0.5 0 0
M  V30 7 C 0.866025 1.5 0 0
M  V30 8 C 1.73205 2 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 6.21511e-16 2 0 0
M  V30 11 C 8.21245e-16 3 0 0
M  V30 12 C -0.866025 3.5 0 0
M  V30 13 C -1.73205 3 0 0
M  V30 14 C -1.73205 2 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -0.866025 0.5 0 0
M  V30 17 C 0 0 0 0
M  V30 18 C -2.73205 2 0 0
M  V30 19 C -2.23205 1.13397 0 0
M  V30 20 O -3.23205 1.13397 0 0
M  V30 21 O -1.73205 0.267949 0 0
M  V30 22 C 0.866025 2.5 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 2 4
M  V30 4 1 4 9
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 6 17
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 10
M  V30 11 2 8 9
M  V30 12 1 10 15
M  V30 13 1 10 11
M  V30 14 1 10 22
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 18
M  V30 20 1 14 19
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 2 19 20
M  V30 24 1 19 21
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

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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