CAS号:402513-88-6-乙酰升麻醇-3-O-α-L-阿拉伯糖苷 - 23-O-Acetylshengmanol-3-O-α-L-arabinopyranside-科华智慧

1. 主信息

英文名:	23-O-Acetylshengmanol-3-O-α-L-arabinopyranside
中文名:	乙酰升麻醇-3-O-α-L-阿拉伯糖苷
CAS编号:	402513-88-6
化学分子式：	C₃₇H₅₈O₁₀
化学分子量：	662.8 g/mol
SMILES：	CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)O
来源：	薯蓣升麻
结构类型：	三萜类
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	800	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 105111 0 1 0 0 0 0 0999 V2000 6.5005 0.1393 -0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -3.3680 1.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7560 -2.1985 0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4736 1.3082 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2730 0.1910 -1.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7051 1.1389 0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0494 -0.9836 -1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2559 0.6534 -0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8476 2.8115 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9334 1.6111 -2.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 0.0834 -0.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3038 0.0915 -0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4871 0.1779 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -1.2659 0.0766 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0736 -1.1862 0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3714 -1.0919 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0651 1.3659 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 0.0786 0.0510 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0820 1.3395 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 -2.3098 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -2.4603 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 -1.2313 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 1.4023 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 -2.2774 0.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5914 -0.0757 0.6163 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4549 1.3487 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 0.0810 -0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1816 -0.8711 2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 -1.5958 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 -0.0216 -1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -2.4243 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.4130 -2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 0.5541 -0.1765 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0840 0.1893 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 2.0708 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5925 0.1713 0.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3346 0.6955 -0.2703 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8869 0.2353 -0.7496 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6141 0.2350 0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2148 0.9417 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0940 0.4151 0.1695 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5422 1.4117 1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8769 1.5700 1.1459 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1897 0.2665 2.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5204 2.1302 2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2979 0.5676 -2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5455 -0.5019 -3.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 1.1190 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 -0.6715 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -1.6761 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 -1.1021 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 1.5851 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 2.2174 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 2.2575 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 1.3716 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -2.0359 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 -3.2807 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -2.6910 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7637 -3.3199 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 1.7266 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 2.2130 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -2.6593 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 0.2933 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 2.2297 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 1.4634 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3996 0.0680 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -1.7634 2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -0.6474 2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 -0.0582 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -0.0117 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 -0.9348 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 0.8190 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 -2.3779 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 -3.3845 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 -2.4451 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 -0.5800 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3930 -1.4858 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 -2.3324 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 0.1460 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -3.0833 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 0.5307 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 -0.8838 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7092 2.3511 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4005 2.5684 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 2.5114 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5730 -0.7464 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3028 1.7865 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8461 1.0445 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7983 -0.8257 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2740 -0.5100 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5369 0.5305 2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3357 2.2929 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7002 1.6286 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2543 -1.1037 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6907 -0.1041 3.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6679 -0.5886 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9813 0.9578 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6756 1.8272 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1548 2.8227 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2012 2.7106 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3468 -0.0928 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6839 2.8848 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6502 -0.6472 -4.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8269 -1.4321 -2.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3668 -0.1957 -4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 36 1 0 0 0 0 2 24 1 0 0 0 0 2 80 1 0 0 0 0 3 29 2 0 0 0 0 4 36 1 0 0 0 0 4 42 1 0 0 0 0 5 37 1 0 0 0 0 5 46 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 94 1 0 0 0 0 8 41 1 0 0 0 0 8101 1 0 0 0 0 9 43 1 0 0 0 0 9102 1 0 0 0 0 10 46 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 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 50 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 30 1 0 0 0 0 19 26 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 29 1 0 0 0 0 24 62 1 0 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 79 1 0 0 0 0 34 37 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 38 1 0 0 0 0 36 86 1 0 0 0 0 37 39 1 0 0 0 0 37 87 1 0 0 0 0 38 41 1 0 0 0 0 38 88 1 0 0 0 0 39 40 1 0 0 0 0 39 89 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 41 43 1 0 0 0 0 41 90 1 0 0 0 0 42 43 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46 47 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate

4.2 InChl

InChI=1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1

4.3 InChlKey

IHEJMZHKJYHVFF-NETQQFODSA-N

4.4 Canonical SMILES

CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)O

4.5 lsomeric SMILES

C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 53 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.96911 -0.493787 0 0
M  V30 2 C -5.96913 -1.47769 0 0
M  V30 3 C -6.82123 -1.96963 0 0
M  V30 4 C -7.67331 -1.47766 0 0
M  V30 5 C -7.67329 -0.493757 0 0
M  V30 6 C -8.16523 0.35834 0 0
M  V30 7 O -7.18132 0.358322 0 0
M  V30 8 C -8.65717 1.21044 0 0
M  V30 9 C -9.14913 0.358357 0 0
M  V30 10 O -8.5254 -1.9696 0 0
M  V30 11 C -9.37748 -1.47763 0 0
M  V30 12 O -9.37747 -0.493727 0 0
M  V30 13 C -10.2296 -1.96957 0 0
M  V30 14 C -5.11705 -1.96966 0 0
M  V30 15 C -5.11649 -2.95357 0 0
M  V30 16 O -5.98618 -3.45601 0 0
M  V30 17 C -4.26406 -3.44574 0 0
M  V30 18 C -3.41164 -1.96936 0 0
M  V30 19 C -4.26407 -1.47719 0 0
M  V30 20 C -4.26403 -0.492252 0 0
M  V30 21 C -3.41105 0.000218471 0 0
M  V30 22 C -2.55862 -0.491953 0 0
M  V30 23 C -2.55865 -1.47689 0 0
M  V30 24 C -1.7057 -1.96936 0 0
M  V30 25 C -0.85272 -1.47689 0 0
M  V30 26 C -0.852685 -0.491953 0 0
M  V30 27 C -1.70563 0.000516938 0 0
M  V30 28 C -2.55862 0.492987 0 0
M  V30 29 C -1.7059 0.98494 0 0
M  V30 30 C -0.853213 1.47689 0 0
M  V30 31 C -0.000263796 0.984423 0 0
M  V30 32 C -0 -0 0 0
M  V30 33 C 0.869821 -0.502212 0 0
M  V30 34 C 0.869982 0.501933 0 0
M  V30 35 O 0.852421 1.47638 0 0
M  V30 36 C 1.58379 0.817447 0 0
M  V30 37 C 2.52013 1.12137 0 0
M  V30 38 C 3.25149 0.462437 0 0
M  V30 39 C 3.04653 -0.500412 0 0
M  V30 40 C 2.1102 -0.804332 0 0
M  V30 41 O 1.37883 -0.145402 0 0
M  V30 42 O 3.7779 -1.15934 0 0
M  V30 43 O 4.18783 0.766357 0 0
M  V30 44 O 2.72509 2.08422 0 0
M  V30 45 C -5.13008 -0.977177 0 0
M  V30 46 C -2.54562 -2.46938 0 0
M  V30 47 O -4.00525 -4.41167 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 14
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 10
M  V30 7 1 5 7
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 6 9
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 14 19
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 15 17
M  V30 19 1 17 18
M  V30 20 1 17 47
M  V30 21 1 18 23
M  V30 22 1 18 19
M  V30 23 1 18 46
M  V30 24 1 19 20
M  V30 25 1 19 45
M  V30 26 1 20 21
M  V30 27 1 21 22
M  V30 28 1 22 27
M  V30 29 1 22 28
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 25 26
M  V30 34 1 26 32
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 27 29
M  V30 38 1 29 30
M  V30 39 1 30 31
M  V30 40 1 31 32
M  V30 41 1 31 35
M  V30 42 1 32 33
M  V30 43 1 32 34
M  V30 44 1 35 36
M  V30 45 1 36 41
M  V30 46 1 36 37
M  V30 47 1 37 38
M  V30 48 1 37 44
M  V30 49 1 38 39
M  V30 50 1 38 43
M  V30 51 1 39 40
M  V30 52 1 39 42
M  V30 53 1 40 41
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