CAS号:1616-93-9-β-香树脂素乙酸酯 - beta-Amyrin acetate-科华智慧

1. 主信息

英文名:	beta-Amyrin acetate
中文名:	β-香树脂素乙酸酯
CAS编号:	1616-93-9
化学分子式：	C₃₂H₅₂O₂
化学分子量：	468.8 g/mol
SMILES：	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
来源：	-
结构类型：	N/A
其它名称或标识：	(3beta)-Olean-12-en-3-yl acetate beta-amyrin acetate

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	5mg	97%	1120	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 6.2752 -0.4677 -0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 -2.7262 -0.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 1.1742 0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5631 -0.1133 0.4527 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1186 0.0876 0.7381 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7225 0.6888 -0.4882 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7084 0.9091 -0.4679 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4935 2.0530 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -0.2692 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 2.2614 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 0.9855 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -0.4227 0.5380 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6802 0.9151 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6184 1.9181 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 -0.9940 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 -1.3146 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 1.6162 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 2.0519 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 -0.4632 -0.4770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6677 -1.0068 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 0.7484 2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 -1.2709 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 -0.1217 -1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 -1.5562 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2059 0.6828 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8943 -1.7734 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 -0.4362 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 1.9009 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 1.5763 -1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5116 1.8358 1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2043 -2.7837 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4286 -2.3603 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8590 -1.7006 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1309 -1.6246 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 -0.7111 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 0.3369 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 3.0354 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 1.6129 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 2.8369 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 2.8916 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 -0.7571 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 2.3633 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 2.7173 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -0.6843 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -2.0290 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -1.8967 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.8773 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 2.5630 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 1.0139 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 2.9951 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.5495 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 2.3551 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -0.9841 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 -1.6796 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 1.8362 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 0.5075 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 0.4160 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -0.8837 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -2.3129 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -1.1174 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 -0.2747 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 0.3887 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 -1.3521 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 -2.4944 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6896 1.6111 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6509 0.4553 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6705 -0.5613 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -0.1276 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 2.0679 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 2.8867 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 1.4805 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 1.4874 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 1.0507 -2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 2.6405 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 2.8079 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9751 1.3895 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 2.0194 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8498 -2.4215 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7204 -3.7482 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2824 -2.9611 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5103 -2.5279 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 -3.3247 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2448 -1.7076 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9140 -1.2997 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8268 -0.9350 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5925 -2.6153 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 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 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 20 2 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 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

[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

4.2 InChl

InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+/m0/s1

4.3 InChlKey

UMRPOGLIBDXFNK-ZYGITSNFSA-N

4.4 Canonical SMILES

CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C

4.5 lsomeric SMILES

CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)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 8.4382 1.94872 0 0
M  V30 2 C 8.4382 2.92308 0 0
M  V30 3 O 9.28202 3.41026 0 0
M  V30 4 O 7.59438 3.41026 0 0
M  V30 5 C 6.75056 2.92308 0 0
M  V30 6 C 6.75056 1.94872 0 0
M  V30 7 C 5.90674 1.46154 0 0
M  V30 8 C 5.06292 1.94872 0 0
M  V30 9 C 5.06292 2.92308 0 0
M  V30 10 C 5.90674 3.41026 0 0
M  V30 11 C 6.39392 4.25408 0 0
M  V30 12 C 5.41956 4.25408 0 0
M  V30 13 C 4.2191 3.41026 0 0
M  V30 14 C 3.37528 2.92308 0 0
M  V30 15 C 3.37528 1.94872 0 0
M  V30 16 C 4.2191 1.46154 0 0
M  V30 17 C 4.2191 0.487179 0 0
M  V30 18 C 3.37528 -7.35594e-15 0 0
M  V30 19 C 2.53146 0.487179 0 0
M  V30 20 C 2.53146 1.46154 0 0
M  V30 21 C 1.68764 1.94872 0 0
M  V30 22 C 0.84382 1.46154 0 0
M  V30 23 C 0.84382 0.487179 0 0
M  V30 24 C 1.68764 -2.37986e-15 0 0
M  V30 25 C 1.68764 -0.974359 0 0
M  V30 26 C 0.84382 -1.46154 0 0
M  V30 27 C -1.87366e-15 -0.974359 0 0
M  V30 28 C 0 0 0 0
M  V30 29 C 0.35664 -2.30536 0 0
M  V30 30 C 1.331 -2.30536 0 0
M  V30 31 C 1.87366e-15 0.974359 0 0
M  V30 32 C 2.53146 3.41026 0 0
M  V30 33 C 2.53146 2.4359 0 0
M  V30 34 C 5.06292 0.974359 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 10
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 16
M  V30 10 1 8 9
M  V30 11 1 8 34
M  V30 12 1 9 10
M  V30 13 1 9 13
M  V30 14 1 10 11
M  V30 15 1 10 12
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 15 20
M  V30 19 1 15 16
M  V30 20 1 15 33
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 32
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 23 28
M  V30 31 1 23 24
M  V30 32 1 23 31
M  V30 33 1 24 25
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 26 29
M  V30 37 1 26 30
M  V30 38 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
白薇	Blackend Swallowwort Root	Radix cynchi atrati
地锦草	all - grass of Humifuse Euphorbia	Herba Euphorbiae humifusae
槲寄生	Colored Mistletoe Herb	Herba Visci
菊花	Chrysanthemum Flower	Flos Chrysanthemi
络石藤	stem of Chinese starjasmine	Caulis Trachelospermi
佩兰	Fortune Eupatorium Herb	Herba Eupatorii
桑叶	Mulberry Leaf	Folium Mori
一枝黄花	Solidaginis Herba	-

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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