CAS号:25161-41-5-乙酰缬草三酯 - Acevaltrate-科华智慧

1. 主信息

英文名:	Acevaltrate
中文名:	乙酰缬草三酯
CAS编号:	25161-41-5
化学分子式：	C₂₄H₃₂O₁₀
化学分子量：	480.5 g/mol
SMILES：	CC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C
来源：	蜘蛛香
结构类型：	单萜类
其它名称或标识：	acevaltrate

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%	960	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 66 68 0 1 0 0 0 0 0999 V2000 -1.6612 2.0280 -1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 1.7187 -0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 -1.8426 0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 0.3636 0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -3.2233 0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 1.9116 -2.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1477 -0.4416 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 0.6886 0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -5.0420 -0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 2.2496 2.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 1.2967 -0.5505 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1557 -0.0180 0.0345 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2068 2.6438 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 1.0826 -1.2464 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1835 -1.0124 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 -0.4959 -0.2995 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8167 -0.4111 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -2.4069 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 -2.7215 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 -3.4397 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 2.0854 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 0.2883 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 2.7263 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8586 1.7237 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6953 1.2824 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1781 0.8796 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5831 1.0691 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 2.3762 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -4.1027 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3988 -0.4710 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0207 1.9538 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -3.7528 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 1.0990 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 -0.0855 2.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 0.0123 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 2.6852 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 3.5023 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 1.4390 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -0.4929 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -0.9156 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 -3.7320 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -3.3869 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 -4.4470 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 3.4904 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 3.3055 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 2.2538 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 1.3750 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5149 0.7931 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 0.4301 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 0.4053 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 1.8122 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 3.0662 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 1.6219 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 2.9697 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4645 -0.7245 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8821 -1.2825 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0422 -0.4523 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0844 1.6950 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8973 2.9220 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7335 2.0724 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 -2.7617 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 -4.4835 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -3.7806 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -0.5807 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 0.2499 3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -0.7780 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 29 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 24 1 0 0 0 0 8 33 1 0 0 0 0 9 29 2 0 0 0 0 10 33 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate

4.2 InChl

InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1

4.3 InChlKey

FWKBQAVMKVZEOT-STCFVSJZSA-N

4.4 Canonical SMILES

CC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C

4.5 lsomeric SMILES

CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.22943 2.00739 0 0
M  V30 2 C 1.27838 2.31641 0 0
M  V30 3 C 1.07047 3.29456 0 0
M  V30 4 C 0.535233 1.64728 0 0
M  V30 5 C -0.415823 1.9563 0 0
M  V30 6 O -0.623735 2.93444 0 0
M  V30 7 O -1.15897 1.28716 0 0
M  V30 8 C -0.951057 0.309017 0 0
M  V30 9 C -1.6942 -0.360114 0 0
M  V30 10 C -1.48629 -1.33826 0 0
M  V30 11 C -2.35232 -1.83826 0 0
M  V30 12 C -3.09546 -1.16913 0 0
M  V30 13 C -2.68872 -0.255585 0 0
M  V30 14 C -3.55475 0.244415 0 0
M  V30 15 O -2.68872 0.744415 0 0
M  V30 16 O -4.07361 -1.37704 0 0
M  V30 17 C -4.74274 -0.633897 0 0
M  V30 18 O -4.43372 0.317159 0 0
M  V30 19 C -5.72089 -0.841809 0 0
M  V30 20 C -6.39002 -0.0986643 0 0
M  V30 21 C -7.34107 0.210353 0 0
M  V30 22 C -7.13316 -0.767795 0 0
M  V30 23 O -6.081 0.852392 0 0
M  V30 24 C -6.75013 1.59554 0 0
M  V30 25 O -6.44111 2.54659 0 0
M  V30 26 C -7.72828 1.38763 0 0
M  V30 27 C -0.535233 -1.64728 0 0
M  V30 28 C 0.207912 -0.978148 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 C -0.327321 -2.62543 0 0
M  V30 31 O -1.07047 -3.29456 0 0
M  V30 32 C -0.862555 -4.2727 0 0
M  V30 33 O -1.6057 -4.94183 0 0
M  V30 34 C 0.0885019 -4.58172 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 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 29
M  V30 9 1 8 9
M  V30 10 1 9 13
M  V30 11 1 9 10
M  V30 12 2 10 11
M  V30 13 1 10 27
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 12 16
M  V30 17 1 13 15
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 17 19
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 20 22
M  V30 26 1 20 23
M  V30 27 1 23 24
M  V30 28 2 24 25
M  V30 29 1 24 26
M  V30 30 2 27 28
M  V30 31 1 27 30
M  V30 32 1 28 29
M  V30 33 1 30 31
M  V30 34 1 31 32
M  V30 35 2 32 33
M  V30 36 1 32 34
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