CAS号:177931-17-8-三白草酮 - Sauchinone-科华智慧

1. 主信息

英文名:	Sauchinone
中文名:	三白草酮
CAS编号:	177931-17-8
化学分子式：	C₂₀H₂₀O₆
化学分子量：	356.4 g/mol
SMILES：	CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5
来源：	三白草
结构类型：	其他化合物
其它名称或标识：	sauchinone

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%	384	点击购买	2-8℃	现货	-
科华智慧	50mg	HPLC≥98%	800	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 46 51 0 1 0 0 0 0 0999 V2000 -0.2587 -1.5542 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -1.8944 -1.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8421 -3.0312 -0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 0.9134 1.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 0.5249 -0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -1.4182 1.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 0.3039 -0.5840 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1577 0.8912 -1.1724 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8645 0.9267 0.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2014 2.4509 -1.1897 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3212 -1.2088 -0.4067 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6801 3.0912 0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9715 2.4476 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 0.2481 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 -1.7776 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1788 0.3051 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 2.9327 -2.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 -0.9268 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 3.0879 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -1.1102 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 0.7603 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 -3.1442 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0493 -1.5271 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 0.1414 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -0.9669 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.4655 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 0.4980 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 0.5568 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.6851 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 2.8542 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 4.1503 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 2.7096 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 2.8764 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 4.0263 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 2.5498 -3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 2.6103 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3241 3.5721 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 3.6474 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 2.0821 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -1.5467 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 1.6213 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -3.8978 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 -3.4621 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 -2.4147 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -1.0067 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 0.0454 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 24 1 0 0 0 0 5 26 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-one

4.2 InChl

InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1

4.3 InChlKey

GMTJIWUFFXGFHH-WPAOEJHSSA-N

4.4 Canonical SMILES

CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5

4.5 lsomeric SMILES

C[C@@H]1C[C@@H]2[C@H]3[C@@H]([C@H]1C)C4=CC5=C(C=C4O[C@@]36C(=CC2=O)OCO6)OCO5

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.41516 2.69098 0 0
M  V30 2 C 4.41516 1.69098 0 0
M  V30 3 C 5.28118 1.19098 0 0
M  V30 4 C 5.28118 0.190983 0 0
M  V30 5 C 4.41516 -0.309017 0 0
M  V30 6 C 3.54913 0.190983 0 0
M  V30 7 C 3.54913 1.19098 0 0
M  V30 8 C 2.68311 1.69098 0 0
M  V30 9 C 2.68311 -0.309017 0 0
M  V30 10 C 1.81708 0.190983 0 0
M  V30 11 C 0.951057 -0.309017 0 0
M  V30 12 C 0.951057 -1.30902 0 0
M  V30 13 C 1.81708 -1.80902 0 0
M  V30 14 C 2.68311 -1.30902 0 0
M  V30 15 O 3.54913 -1.80902 0 0
M  V30 16 C 4.41516 -1.30902 0 0
M  V30 17 C 5.15175 -1.53622 0 0
M  V30 18 C 5.78864 -1.102 0 0
M  V30 19 C 5.84625 -0.333318 0 0
M  V30 20 O 6.77712 0.032023 0 0
M  V30 21 O 5.16328 -2.30697 0 0
M  V30 22 C 4.43382 -2.55611 0 0
M  V30 23 O 3.97145 -1.93934 0 0
M  V30 24 O -1.11022e-16 -1.61803 0 0
M  V30 25 C -0.587785 -0.809017 0 0
M  V30 26 O 0 -0 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 3
M  V30 4 1 3 4
M  V30 5 1 4 19
M  V30 6 1 4 5
M  V30 7 1 5 16
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 9
M  V30 11 1 7 8
M  V30 12 1 9 14
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 11 26
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 24
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 15 16
M  V30 22 1 16 23
M  V30 23 1 16 17
M  V30 24 2 17 18
M  V30 25 1 17 21
M  V30 26 1 18 19
M  V30 27 2 19 20
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 24 25
M  V30 31 1 25 26
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
牡丹皮	Tree Peony Bark	Cortex Moutan
三白草	Chinese Lizardtail Rhizome or Herb	Rhizoma seu Herba Saururi

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7. 相关靶点

基因靶点	靶点位置	参考文献
GSK3B	3q13.33	21039417
KEAP1	19p13.2	21039417
NFE2L2	2q31.2	21039417
NQO1	16q22.1	21039417
PRKCD	3p21.1	21039417

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8. 相关疾病

疾病名称

疾病类型

参考文献

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