CAS号:471-80-7-甜菊醇 - Steviol-科华智慧

1. 主信息

英文名:	Steviol
中文名:	甜菊醇
CAS编号:	471-80-7
化学分子式：	C₂₀H₃₀O₃
化学分子量：	318.4 g/mol
SMILES：	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O
来源：	甜茶
结构类型：	二萜类
其它名称或标识：	steviol steviol, (+,-)-isomer steviol, 3H-labeled

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%	720	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 -4.1619 0.1260 -1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 1.6326 -1.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -0.3543 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.7747 0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8233 -0.6322 0.7109 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6702 -0.7842 0.1783 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4957 0.4641 0.6656 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1086 0.8976 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 1.9303 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.0856 -0.8409 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7739 -1.8014 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 1.7787 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 0.9084 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 0.3770 0.4338 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3141 -2.0499 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 -1.5167 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 0.2802 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -0.9715 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 -0.9396 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -2.1807 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 1.5392 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 0.4800 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 0.1274 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7148 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 0.4686 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 0.6645 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 1.9181 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 2.0100 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 2.8849 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -2.0265 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -2.7311 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 1.8353 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 2.6469 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 1.9634 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 0.4106 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -2.9643 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -2.0317 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -1.7034 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -2.2367 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -1.2899 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 -1.7560 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 -0.0621 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -0.8846 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 -1.0725 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -2.4124 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 -3.0427 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 1.5851 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 1.4070 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 2.5199 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 1.0345 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 -0.3184 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4601 0.4426 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 1.7175 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 22 1 0 0 0 0 2 53 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 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 15 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 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 21 1 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 23 2 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 23 51 1 0 0 0 0 23 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)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

4.2 InChl

InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1

4.3 InChlKey

QFVOYBUQQBFCRH-VQSWZGCSSA-N

4.4 Canonical SMILES

CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O

4.5 lsomeric SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O

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 2.36125 0.838639 0 0
M  V30 2 C 2.36127 6.74109e-05 0 0
M  V30 3 C 3.10975 0.43222 0 0
M  V30 4 C 3.85824 9.86958e-05 0 0
M  V30 5 C 3.85826 -0.864175 0 0
M  V30 6 C 3.10978 -1.29633 0 0
M  V30 7 C 2.36129 -0.864206 0 0
M  V30 8 C 1.61282 -1.29636 0 0
M  V30 9 C 0.864323 -0.864238 0 0
M  V30 10 C 0.864305 3.6126e-05 0 0
M  V30 11 C 1.61278 0.432189 0 0
M  V30 12 C 1.61274 1.29649 0 0
M  V30 13 C 0.864233 1.72865 0 0
M  V30 14 C 0.115759 1.29649 0 0
M  V30 15 C 0.115795 0.432189 0 0
M  V30 16 C -0.316394 0.547984 0 0
M  V30 17 C -1.16567 0.547975 0 0
M  V30 18 C 0 -0 0 0
M  V30 19 O -0.619753 1.72111 0 0
M  V30 20 C 2.69051 -2.02256 0 0
M  V30 21 C 3.52908 -2.02254 0 0
M  V30 22 O 3.10981 -2.74878 0 0
M  V30 23 O 4.36765 -2.02253 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 11
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 20
M  V30 10 1 6 21
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 18
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 1 14 19
M  V30 23 2 16 17
M  V30 24 1 16 18
M  V30 25 2 21 22
M  V30 26 1 21 23
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