CAS号:64291-41-4-乙酰天麻素 - Acetagastrodine-科华智慧

1. 主信息

英文名:	Acetagastrodine
中文名:	乙酰天麻素
CAS编号:	64291-41-4
化学分子式：	C₂₁H₂₆O₁₁
化学分子量：	454.4 g/mol
SMILES：	CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)CO)OC(=O)C)OC(=O)C)OC(=O)C
来源：	-
结构类型：	-
其它名称或标识：	acetagastrodine

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≥95%	108	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 58 59 0 1 0 0 0 0 0999 V2000 -0.0637 -0.9312 0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 1.4111 0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -1.3102 -0.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 2.5917 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 0.9330 1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -3.6179 0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 2.9506 -1.5815 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 -0.7511 0.6569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 3.2453 1.9507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -5.6149 0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6861 0.1082 -2.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 0.7226 -0.3045 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2760 -0.7624 0.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8793 1.2979 0.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9612 -1.5225 -0.1797 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3518 0.4111 0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0877 -2.9834 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 2.5123 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -1.2366 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 0.7431 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 3.4685 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1288 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 -1.8478 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 -4.9458 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -0.5497 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 1.8426 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 4.7770 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 -0.7432 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7997 1.6490 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 0.3562 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -5.4808 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6811 0.1487 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 0.8302 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -0.8679 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 1.3730 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 -1.4985 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 0.4359 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -3.0459 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -3.4920 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 2.4118 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 4.0090 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6827 3.4424 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 -2.8996 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 -1.7890 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4157 -1.2979 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 -1.4211 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 2.8521 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 4.6303 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 5.4769 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 5.1984 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 -1.7555 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4267 2.5137 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -6.5368 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 -4.9330 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 -5.3945 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0952 -0.7909 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3384 0.9594 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6080 -0.0277 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 21 2 0 0 0 0 10 24 2 0 0 0 0 11 32 1 0 0 0 0 11 58 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 32 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 32 56 1 0 0 0 0 32 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate

4.2 InChl

InChI=1S/C21H26O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-22H,9-10H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

HGUDVDQXCUHOED-YMQHIKHWSA-N

4.4 Canonical SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)CO)OC(=O)C)OC(=O)C)OC(=O)C

4.5 lsomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CO)OC(=O)C)OC(=O)C)OC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -5 0 0
M  V30 2 C 2.59808 -4.5 0 0
M  V30 3 O 1.73205 -5 0 0
M  V30 4 O 2.59808 -3.5 0 0
M  V30 5 C 3.4641 -3 0 0
M  V30 6 C 3.4641 -2 0 0
M  V30 7 C 4.33013 -1.5 0 0
M  V30 8 C 4.33013 -0.5 0 0
M  V30 9 C 3.4641 6.66134e-16 0 0
M  V30 10 C 2.59808 -0.5 0 0
M  V30 11 O 2.59808 -1.5 0 0
M  V30 12 O 1.73205 -0 0 0
M  V30 13 C 0.866025 -0.5 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C 2.22045e-16 -2 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 C -0.866025 -0.5 0 0
M  V30 18 C -0 -0 0 0
M  V30 19 C -1.73205 -2 0 0
M  V30 20 O -1.73205 -3 0 0
M  V30 21 O 3.4641 1 0 0
M  V30 22 C 2.59808 1.5 0 0
M  V30 23 O 2.59808 2.5 0 0
M  V30 24 C 1.73205 1 0 0
M  V30 25 O 5.19615 -0 0 0
M  V30 26 C 5.19615 1 0 0
M  V30 27 O 4.33013 1.5 0 0
M  V30 28 C 6.06218 1.5 0 0
M  V30 29 O 5.19615 -2 0 0
M  V30 30 C 6.06218 -1.5 0 0
M  V30 31 O 6.06218 -0.5 0 0
M  V30 32 C 6.9282 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 11
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 29
M  V30 10 1 8 9
M  V30 11 1 8 25
M  V30 12 1 9 10
M  V30 13 1 9 21
M  V30 14 1 10 11
M  V30 15 1 10 12
M  V30 16 1 12 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 19
M  V30 23 2 17 18
M  V30 24 1 19 20
M  V30 25 1 21 22
M  V30 26 2 22 23
M  V30 27 1 22 24
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 26 28
M  V30 31 1 29 30
M  V30 32 2 30 31
M  V30 33 1 30 32
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