CAS号:1450878-89-3-5-甲氧基-乔松苷 - 5-MethoxyPinocembroside-科华智慧

1. 主信息

英文名:	5-MethoxyPinocembroside
中文名:	5-甲氧基-乔松苷
CAS编号:	1450878-89-3
化学分子式：	C₂₂H₂₄O₉
化学分子量：	432.4 g/mol
SMILES：	COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)O)O)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	2240	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	3200	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 55 58 0 1 0 0 0 0 0999 V2000 -3.1001 0.0791 -0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 0.6663 1.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 -1.6179 1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7038 -2.2387 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 -1.1881 2.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 -0.1359 -3.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 -0.4662 0.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 4.0818 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 3.4087 -0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 -1.6057 0.5760 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1357 -1.1918 -0.8958 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3166 -0.6295 1.4235 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7128 -0.9103 -1.3839 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9507 -0.3544 0.7947 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7007 -0.3830 -2.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 1.0501 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -0.1741 -0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2404 0.5052 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 1.8373 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 1.1817 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 0.1164 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 2.3744 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 2.2502 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 2.7737 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2946 -1.2862 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0203 -1.6516 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5130 -1.9452 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -2.6760 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 -2.9695 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -3.3348 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 4.4340 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 -2.6307 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7676 -0.3050 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8678 0.3073 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -1.8201 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 -1.2674 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2466 0.5637 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 -1.1050 -3.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8383 -0.7149 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1425 -3.0265 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 -2.0220 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 -0.1794 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6955 1.4081 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 1.2149 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -0.9137 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 3.0965 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 0.2034 -4.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -1.1444 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 -1.6713 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 -2.9600 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 -3.4806 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 -4.1317 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 3.7689 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 4.3980 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 5.4569 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 11 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 41 1 0 0 0 0 6 15 1 0 0 0 0 6 47 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 24 1 0 0 0 0 8 31 1 0 0 0 0 9 23 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-5-methoxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C22H24O9/c1-28-15-7-12(29-22-21(27)20(26)19(25)17(10-23)31-22)8-16-18(15)13(24)9-14(30-16)11-5-3-2-4-6-11/h2-8,14,17,19-23,25-27H,9-10H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1

4.3 InChlKey

RRNVUIVTKIOLBO-YMTXFHFDSA-N

4.4 Canonical SMILES

COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0 -5 0 0
M  V30 2 O 0.866025 -4.5 0 0
M  V30 3 C 0.866025 -3.5 0 0
M  V30 4 C 2.22045e-16 -3 0 0
M  V30 5 C 3.33067e-16 -2 0 0
M  V30 6 C 0.866025 -1.5 0 0
M  V30 7 C 1.73205 -2 0 0
M  V30 8 C 1.73205 -3 0 0
M  V30 9 C 2.59808 -3.5 0 0
M  V30 10 O 2.59808 -4.5 0 0
M  V30 11 C 3.4641 -3 0 0
M  V30 12 C 3.4641 -2 0 0
M  V30 13 O 2.59808 -1.5 0 0
M  V30 14 C 4.33013 -1.5 0 0
M  V30 15 C 4.33013 -0.5 0 0
M  V30 16 C 5.19615 1.77636e-15 0 0
M  V30 17 C 6.06218 -0.5 0 0
M  V30 18 C 6.06218 -1.5 0 0
M  V30 19 C 5.19615 -2 0 0
M  V30 20 O -0.866025 -1.5 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C -1.73205 -2.66454e-15 0 0
M  V30 23 C -1.73205 1 0 0
M  V30 24 C -0.866025 1.5 0 0
M  V30 25 C -1.83187e-15 1 0 0
M  V30 26 O 0 0 0 0
M  V30 27 C 0.866025 1.5 0 0
M  V30 28 O 0.866025 2.5 0 0
M  V30 29 O -0.866025 2.5 0 0
M  V30 30 O -2.59808 1.5 0 0
M  V30 31 O -2.59808 -0.5 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 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 20
M  V30 8 1 6 7
M  V30 9 1 7 13
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 12 14
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 20 21
M  V30 24 1 21 26
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 22 31
M  V30 28 1 23 24
M  V30 29 1 23 30
M  V30 30 1 24 25
M  V30 31 1 24 29
M  V30 32 1 25 26
M  V30 33 1 25 27
M  V30 34 1 27 28
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