CAS号:3650-09-7-鼠尾草酸 - Carnosic acid-科华智慧

1. 主信息

英文名:	Carnosic acid
中文名:	鼠尾草酸
CAS编号:	3650-09-7
化学分子式：	C₂₀H₂₈O₄
化学分子量：	332.4 g/mol
SMILES：	CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)O
来源：	迷迭香鼠尾草
结构类型：	二萜类
其它名称或标识：	carnosic acid salvin

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%	98	点击购买	2-8℃	现货	-
科华智慧	5g	60%(HPLC)	240	点击购买	2-8℃	现货	-
科华智慧	25g	60%(HPLC)	840	点击购买	2-8℃	现货	-
科华智慧	100g	60%(HPLC)	2304	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 1.1203 -0.0331 2.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -2.0133 1.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -2.5711 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 -2.1804 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 0.9075 -0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1761 -0.4055 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5358 0.7485 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -1.4719 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -0.6888 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 2.0860 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -1.3198 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 -0.1753 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 2.3570 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 1.7476 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 1.0620 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 1.1189 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -0.9309 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -1.2761 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 1.2833 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 0.1818 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 -1.0990 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 0.3983 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0896 1.1990 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 1.0751 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 1.1512 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -1.4317 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -2.4920 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -1.3360 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 -0.6772 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 2.9943 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 1.9801 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -2.3030 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -0.7098 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 2.8172 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 3.0833 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 1.5599 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 2.7830 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 1.6705 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 2.0979 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 0.4071 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 0.9262 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 2.2909 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -0.3540 3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 -0.5514 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -3.1653 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 -2.0578 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 2.2223 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 1.2618 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 0.7165 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8179 0.5005 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2136 1.1398 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 2.0919 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 43 1 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 45 1 0 0 0 0 4 21 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 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 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 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

(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

4.2 InChl

InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1

4.3 InChlKey

QRYRORQUOLYVBU-VBKZILBWSA-N

4.4 Canonical SMILES

CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)O

4.5 lsomeric SMILES

CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 1.5 0 0
M  V30 2 C 5.19615 2 0 0
M  V30 3 C 5.19615 3 0 0
M  V30 4 C 4.33013 1.5 0 0
M  V30 5 C 4.33013 0.5 0 0
M  V30 6 C 3.4641 4.44089e-16 0 0
M  V30 7 C 2.59808 0.5 0 0
M  V30 8 C 2.59808 1.5 0 0
M  V30 9 C 3.4641 2 0 0
M  V30 10 C 1.73205 2 0 0
M  V30 11 C 0.866025 1.5 0 0
M  V30 12 C 0.866025 0.5 0 0
M  V30 13 C 1.73205 -0 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 5.55112e-17 -1 0 0
M  V30 17 C -0 -0 0 0
M  V30 18 C -0.5 0.866025 0 0
M  V30 19 C -1 -8.88178e-16 0 0
M  V30 20 C 2.59808 -0.5 0 0
M  V30 21 O 2.59808 -1.5 0 0
M  V30 22 O 3.4641 -4.44089e-16 0 0
M  V30 23 O 3.4641 -1 0 0
M  V30 24 O 5.19615 4.44089e-16 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 5 24
M  V30 8 2 6 7
M  V30 9 1 6 23
M  V30 10 1 7 13
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 17
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 20
M  V30 20 1 14 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 1 17 19
M  V30 25 2 20 21
M  V30 26 1 20 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

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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