CAS号:514-10-3-松香酸 - Abietic acid-科华智慧

1. 主信息

英文名:	Abietic acid
中文名:	松香酸
CAS编号:	514-10-3
化学分子式：	C₂₀H₃₀O₂
化学分子量：	302.5 g/mol
SMILES：	CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
来源：	-
结构类型：	二萜类
其它名称或标识：	abietic acid abietic acid, 2-aminoethanol abietic acid, ammonium salt abietic acid, barium salt abietic acid, calcium 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	20mg	HPLC≥90%	480	点击购买	2-8℃	现货	-
科华智慧	25g	70%(GC)	192	点击购买	2-8℃	现货	-
科华智慧	100g	70%(GC)	544	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 54 0 1 0 0 0 0 0999 V2000 -5.1400 -1.0270 -0.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 -2.2012 -1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 0.9523 0.2523 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5781 -0.2963 0.0536 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8040 0.5022 -0.2088 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1217 -0.0412 0.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1374 2.1112 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 1.1850 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 -1.4609 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 2.4111 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -0.8327 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 1.4524 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 1.5650 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 -1.6960 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 0.0772 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 1.0991 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -1.2163 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -1.1578 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -0.3045 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 -0.6938 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 -0.6160 -1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 0.1880 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 -0.6297 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 0.3335 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 1.8651 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 3.0291 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 1.4573 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 0.9377 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -2.3962 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -1.2748 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 3.2196 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 2.7789 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 1.7381 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 0.7108 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 2.3546 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 1.7753 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 2.5097 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 -2.6335 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8497 0.2683 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 -0.8471 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 0.8949 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 1.8222 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 1.1424 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -2.1540 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 -1.7317 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5970 -1.7769 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 0.4106 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 -1.2201 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 -0.9998 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 0.2362 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 1.2099 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -0.2260 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 46 1 0 0 0 0 2 17 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 12 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 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

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4. 国际命名与标识

4.1 IUPAC Name

(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

4.2 InChl

InChI=1S/C20H30O2/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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1

4.3 InChlKey

RSWGJHLUYNHPMX-ONCXSQPRSA-N

4.4 Canonical SMILES

CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C

4.5 lsomeric SMILES

CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(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 5.19615 -3 0 0
M  V30 2 C 5.19615 -2 0 0
M  V30 3 C 6.06218 -1.5 0 0
M  V30 4 C 4.33013 -1.5 0 0
M  V30 5 C 3.4641 -2 0 0
M  V30 6 C 2.59808 -1.5 0 0
M  V30 7 C 1.73205 -2 0 0
M  V30 8 C 0.866025 -1.5 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 1.73205 -3.60822e-16 0 0
M  V30 11 C 2.59808 -0.5 0 0
M  V30 12 C 3.4641 -1.38778e-15 0 0
M  V30 13 C 4.33013 -0.5 0 0
M  V30 14 C 1.73205 1 0 0
M  V30 15 C 0.866025 1.5 0 0
M  V30 16 C 2.77022e-16 1 0 0
M  V30 17 C 0 0 0 0
M  V30 18 C -1 7.21111e-16 0 0
M  V30 19 C -0.5 -0.866025 0 0
M  V30 20 O -1.5 -0.866025 0 0
M  V30 21 O -1.249e-15 -1.73205 0 0
M  V30 22 C 2.59808 0.5 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 13
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 17
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 10 14
M  V30 15 1 10 22
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 17 19
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