CAS号:52613-28-2-去乙酰车叶草苷酸甲酯 - Deacetyl asperulosidic acid methyl ester-科华智慧

1. 主信息

英文名:	Deacetyl asperulosidic acid methyl ester
中文名:	去乙酰车叶草苷酸甲酯
CAS编号:	52613-28-2
化学分子式：	C₁₇H₂₄O₁₁
化学分子量：	404.4 g/mol
SMILES：	COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
来源：	栀子
结构类型：	单萜类
其它名称或标识：	-

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%	320	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 0.8143 -0.4699 -1.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 -1.7764 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 0.6300 0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 1.2878 1.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -2.7057 -1.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 -1.9337 -0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -0.3016 1.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 2.4030 -3.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 -0.5387 -0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 2.4779 2.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6847 -2.0688 1.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 0.4532 -1.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8380 0.3860 -0.4164 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4157 -0.4318 -0.3345 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9053 1.5981 0.5341 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1332 1.9278 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 2.5445 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1032 -0.9452 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -0.6430 -0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0178 -1.3918 -0.9483 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3052 -1.4883 -0.1296 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6961 -0.1282 0.4490 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5042 0.5259 1.1518 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0598 2.5662 -1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -1.8991 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 1.9338 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 -1.2674 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7212 -0.7444 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 0.1400 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 0.5589 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 0.0097 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 2.0088 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 3.5963 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 -1.2398 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2157 -0.9077 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 -2.2386 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 0.5162 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -0.0647 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 3.6397 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 2.1250 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -2.9016 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 2.1037 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 1.9303 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 2.5911 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -3.1532 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -1.9713 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 -0.8664 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 2.8305 -3.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 2.4716 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 -0.4630 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3328 -0.1057 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0024 -1.7879 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 20 1 0 0 0 0 5 45 1 0 0 0 0 6 21 1 0 0 0 0 6 46 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 24 1 0 0 0 0 8 48 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 26 1 0 0 0 0 10 49 1 0 0 0 0 11 27 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 33 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

4.2 InChl

InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

4.3 InChlKey

WSGPLSDARZNMCW-FCVLBCLDSA-N

4.4 Canonical SMILES

COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 -0.5 0 0
M  V30 2 O -5.19615 4.44089e-16 0 0
M  V30 3 C -4.33013 -0.5 0 0
M  V30 4 O -4.33013 -1.5 0 0
M  V30 5 C -3.4641 2.22045e-15 0 0
M  V30 6 C -2.59808 -0.5 0 0
M  V30 7 O -1.73205 2.22045e-15 0 0
M  V30 8 C -1.73205 1 0 0
M  V30 9 C -2.59808 1.5 0 0
M  V30 10 C -3.4641 1 0 0
M  V30 11 C -4.20725 1.66913 0 0
M  V30 12 C -3.80051 2.58268 0 0
M  V30 13 C -2.80599 2.47815 0 0
M  V30 14 C -2.13686 3.22129 0 0
M  V30 15 O -2.44587 4.17235 0 0
M  V30 16 O -5.18539 1.46122 0 0
M  V30 17 O -0.866025 1.5 0 0
M  V30 18 C 7.77156e-16 1 0 0
M  V30 19 C 0.866025 1.5 0 0
M  V30 20 C 1.73205 1 0 0
M  V30 21 C 1.73205 -9.99201e-16 0 0
M  V30 22 C 0.866025 -0.5 0 0
M  V30 23 O -0 -0 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 O 8.88178e-16 -2 0 0
M  V30 26 O 2.59808 -0.5 0 0
M  V30 27 O 2.59808 1.5 0 0
M  V30 28 O 0.866025 2.5 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 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 17
M  V30 11 1 9 13
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 11 16
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 17 18
M  V30 20 1 18 23
M  V30 21 1 18 19
M  V30 22 1 19 20
M  V30 23 1 19 28
M  V30 24 1 20 21
M  V30 25 1 20 27
M  V30 26 1 21 22
M  V30 27 1 21 26
M  V30 28 1 22 23
M  V30 29 1 22 24
M  V30 30 1 24 25
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
白花蛇舌草	all - grass of Spreading Hedyotis	Herba Hedyotis Diffusae
杜仲叶	Eucommiae Folium	-
鸡矢藤	Paederiae Scandentis Herba	-
交让木	Macropodous Daphniphyllum	Daphniphyllum macropodum
水蛭	Bigflower Cape Jasmine	Gardenia jasminoides var. grandiflora
天竺黄	Chinese schinzostachyum Tabasheer	Concretio Silicea Bambusae
栀子	fruit of Cape Jasmine	Fructus Gardeniae

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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