CAS号:1617-68-1-乙酸羽扇豆醇酯 - Lupeol acetate-科华智慧

1. 主信息

英文名:	Lupeol acetate
中文名:	乙酸羽扇豆醇酯
CAS编号:	1617-68-1
化学分子式：	C₃₂H₅₂O₂
化学分子量：	468.8 g/mol
SMILES：	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C
来源：	-
结构类型：	-
其它名称或标识：	3-acetyllupeol 3-acetyllupeol, (3alpha)-isomer

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	10mg	HPLC≥98%	960	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥95%	2400	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 86 90 0 1 0 0 0 0 0999 V2000 6.1702 0.3868 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1508 2.6181 0.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -1.2794 -0.2352 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8241 -1.0466 0.4919 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3998 0.0966 -0.2648 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6174 0.0664 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9331 0.0324 -0.7042 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0520 0.2286 0.2370 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8425 -1.0976 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6314 -1.0503 0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6792 -2.3632 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 -2.3335 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 1.2016 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 1.3802 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -2.1598 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -2.4186 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 1.2562 -0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2037 -1.1034 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 1.4101 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -1.8371 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 -0.6011 1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2091 -0.6411 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4143 0.7505 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 -0.2319 -2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 0.3299 0.4041 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1272 1.4046 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0313 -1.6403 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 -2.0168 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -1.6891 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 2.6677 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8676 2.9165 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 3.6551 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 1.5992 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2245 1.5094 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 0.4217 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 -0.2622 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 0.4763 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -0.7253 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -3.0701 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 -2.8761 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 -3.3283 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -2.1136 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 0.9990 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 2.1685 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 1.8470 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 2.0906 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 -3.1165 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1880 -1.8801 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 -3.1552 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -2.8248 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 1.1966 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 1.7426 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.1729 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -1.1368 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 -2.1041 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -2.7673 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 -1.3749 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 0.3178 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 -0.4186 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1904 -0.5439 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0241 -1.3265 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0384 0.6548 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9759 1.4006 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 0.1606 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 0.2542 -2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 -1.2913 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 0.5807 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 1.2734 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 2.4280 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5474 -0.9337 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0867 -1.8933 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6371 -2.5543 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 -3.0724 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -1.9436 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -1.7391 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -1.0236 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -1.8669 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -2.6516 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7664 2.5082 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 2.5021 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8715 3.9915 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 4.6760 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 3.4673 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4552 1.2353 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6391 0.7754 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6754 2.4833 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 33 1 0 0 0 0 2 33 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 36 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 37 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 17 51 1 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 26 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 34 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate

4.2 InChl

InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1

4.3 InChlKey

ODSSDTBFHAYYMD-YOJQYFTNSA-N

4.4 Canonical SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C

4.5 lsomeric SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.0471 1.84759 0 0
M  V30 2 C 3.13175 2.09257 0 0
M  V30 3 C 2.88623 3.00779 0 0
M  V30 4 C 2.4619 1.42235 0 0
M  V30 5 C 2.46217 0.474777 0 0
M  V30 6 C 1.64231 0.000468994 0 0
M  V30 7 C 0.821017 0.474308 0 0
M  V30 8 C 0.820747 1.42188 0 0
M  V30 9 C -0.000541361 1.89572 0 0
M  V30 10 C -0.000812124 2.84387 0 0
M  V30 11 C -0.8221 3.3177 0 0
M  V30 12 C -1.64312 2.8434 0 0
M  V30 13 C -2.46383 3.31724 0 0
M  V30 14 C -2.46437 4.26491 0 0
M  V30 15 C -3.28536 4.73828 0 0
M  V30 16 C -4.1058 4.26398 0 0
M  V30 17 C -4.10526 3.3163 0 0
M  V30 18 C -3.28427 2.84293 0 0
M  V30 19 C -3.284 1.89478 0 0
M  V30 20 C -2.46329 1.42094 0 0
M  V30 21 C -1.64285 1.89525 0 0
M  V30 22 C -0.821559 1.42141 0 0
M  V30 23 C -0.821288 0.473839 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 C -2.50894 0.4466 0 0
M  V30 26 C -1.64257 0.920891 0 0
M  V30 27 C -5.08784 3.31574 0 0
M  V30 28 C -4.59606 2.46508 0 0
M  V30 29 O -4.95702 4.75478 0 0
M  V30 30 C -4.95758 5.73736 0 0
M  V30 31 O -4.10692 6.22914 0 0
M  V30 32 C -5.8088 6.22817 0 0
M  V30 33 C -1.62029 3.8049 0 0
M  V30 34 C 0.821296 -0.500051 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 8
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 24
M  V30 9 1 7 8
M  V30 10 1 7 34
M  V30 11 1 8 9
M  V30 12 1 9 22
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 21
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 1 13 14
M  V30 20 1 13 33
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 29
M  V30 25 1 17 18
M  V30 26 1 17 27
M  V30 27 1 17 28
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 26
M  V30 33 1 22 23
M  V30 34 1 22 25
M  V30 35 1 23 24
M  V30 36 1 29 30
M  V30 37 2 30 31
M  V30 38 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