CAS号:27975-19-5-异甜菊醇 - Isosteviol-科华智慧

1. 主信息

英文名:	Isosteviol
中文名:	异甜菊醇
CAS编号:	27975-19-5
化学分子式：	C₂₀H₃₀O₃
化学分子量：	318.4 g/mol
SMILES：	CC12CCC3C4(CCCC(C4CCC3(C1)CC2=O)(C)C(=O)O)C
来源：	甜叶菊
结构类型：	二萜类
其它名称或标识：	isosteviol

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%	240	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	960	点击购买	2-8℃	现货	-
科华智慧	500mg	98%	1040	点击购买	2-8℃	现货	-
科华智慧	1g	98%	1600	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 53 56 0 1 0 0 0 0 0999 V2000 -4.1500 0.6230 -1.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 1.9493 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 0.0195 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 0.7087 0.4735 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8231 -0.7231 0.4158 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6769 -0.7735 -0.1005 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5033 0.2746 0.7331 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7669 0.6033 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 -0.1666 0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5244 1.7256 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 -1.7433 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 1.2129 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 1.6887 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 0.1972 0.5493 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2293 -1.6226 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -2.1887 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 0.5689 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -0.5242 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 -1.2507 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 -2.2961 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1585 -0.0617 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 1.1008 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 0.6778 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 -1.0485 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -0.0037 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1656 1.6031 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 0.0893 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 1.5316 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 2.7430 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4373 -2.7680 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 -1.6132 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 0.9059 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 2.2989 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 2.0383 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 2.4200 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -2.1763 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 -2.1175 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 -2.9382 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 -2.4733 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 -0.7584 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 -1.1595 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 0.5109 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -1.4974 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -1.3472 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 -2.2319 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -3.2936 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3159 -0.4931 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4914 0.9820 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8096 -0.5895 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 2.1689 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 0.8586 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 0.9629 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 2.2800 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 23 1 0 0 0 0 2 53 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 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,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

4.2 InChl

InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1

4.3 InChlKey

KFVUFODCZDRVSS-XGBBNYNSSA-N

4.4 Canonical SMILES

CC12CCC3C4(CCCC(C4CCC3(C1)CC2=O)(C)C(=O)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.303335 -1.17313 0 0
M  V30 2 C 0.432168 -0.748501 0 0
M  V30 3 C 1.18065 -1.18064 0 0
M  V30 4 C 1.92915 -0.74847 0 0
M  V30 5 C 1.92917 0.115835 0 0
M  V30 6 C 2.67765 0.547972 0 0
M  V30 7 C 3.42614 0.115835 0 0
M  V30 8 C 4.17462 0.547972 0 0
M  V30 9 C 4.17462 1.41225 0 0
M  V30 10 C 3.42614 1.84438 0 0
M  V30 11 C 2.67765 1.41225 0 0
M  V30 12 C 1.92917 1.84438 0 0
M  V30 13 C 1.18069 1.41225 0 0
M  V30 14 C 1.18069 0.547972 0 0
M  V30 15 C 0.432186 0.115804 0 0
M  V30 16 C 0.316382 0.54799 0 0
M  V30 17 C 0 0 0 0
M  V30 18 O -0.849281 -8.8745e-06 0 0
M  V30 19 C 3.84542 2.57061 0 0
M  V30 20 C 3.00685 2.57061 0 0
M  V30 21 O 3.42614 3.29683 0 0
M  V30 22 O 2.16828 2.57061 0 0
M  V30 23 C 2.67765 -0.290599 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 1 2 17
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 14
M  V30 8 1 5 6
M  V30 9 1 6 11
M  V30 10 1 6 7
M  V30 11 1 6 23
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 19
M  V30 17 1 10 20
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 17
M  V30 24 2 17 18
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