CAS号:264624-38-6-27-脱氧升麻亭 - 26-Deoxyactein-科华智慧

1. 主信息

英文名:	26-Deoxyactein
中文名:	27-脱氧升麻亭
CAS编号:	264624-38-6
化学分子式：	C₃₇H₅₆O₁₀
化学分子量：	660.8 g/mol
SMILES：	CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	26-deoxy-actein 26-deoxyactein 27-deoxyactein

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥95%	2048	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 103111 0 1 0 0 0 0 0999 V2000 -2.0142 2.9253 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 -1.1822 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8325 -0.8158 -0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6999 -1.1792 0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7486 -0.3550 -1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1143 1.1078 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 4.5057 0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0953 -0.7598 1.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0297 -1.4296 -2.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8944 1.2905 -0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1437 0.1833 0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6766 -0.0831 0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9315 0.1060 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 -1.0038 0.4837 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1779 -0.5559 1.0929 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1912 -1.4625 0.6915 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7293 0.6778 0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3254 1.5716 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 1.0185 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -2.1549 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 1.8915 0.6113 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1414 -2.5733 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -1.7882 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 0.7509 0.8103 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3185 -1.5748 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6102 -0.7432 0.9935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0289 0.7547 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 -0.6220 0.4147 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0355 -0.3195 2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 0.4523 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2825 1.5361 0.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1670 -3.0880 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -2.0093 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7681 -0.5159 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6577 0.9592 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3549 -0.6659 -1.3890 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2596 3.0327 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3803 -1.7183 -1.3002 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4193 -2.1697 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 4.0610 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 -0.2810 0.5652 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6625 -2.6358 -2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 4.7063 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1722 -1.0953 0.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8073 -0.8149 -1.0283 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5603 1.3810 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8848 0.6849 -1.3214 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0878 1.0206 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 -0.7488 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -1.4186 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 -1.3667 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 1.6870 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 2.3122 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 2.0040 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 1.0732 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -3.0158 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 -1.8721 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 2.3080 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -3.4925 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 -2.8136 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 1.1915 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 -2.0945 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 -2.3600 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0820 -0.8940 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 0.8479 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 1.5457 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 -0.6388 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 0.3056 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -1.2702 3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 0.1436 3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 0.3384 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 -0.4295 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1871 1.3055 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 1.4119 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 -3.9670 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 -3.2711 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -3.0341 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -1.1157 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 -2.8237 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 -2.2825 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8049 1.0505 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4663 1.5472 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6966 -0.5679 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 3.2212 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0862 3.5440 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 3.5013 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4391 -2.2398 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9159 -3.1330 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 -0.3507 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6755 -3.0419 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9596 -3.4751 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5822 -2.1367 -3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 4.9795 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 4.0228 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 5.6144 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9461 -2.1657 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8143 -1.2464 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7815 1.0888 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6783 2.4674 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1522 0.8498 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7012 -1.0303 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1084 -1.1343 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9426 2.2303 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 40 1 0 0 0 0 2 26 1 0 0 0 0 2 34 1 0 0 0 0 3 28 1 0 0 0 0 3 41 1 0 0 0 0 4 34 1 0 0 0 0 4 39 1 0 0 0 0 5 36 1 0 0 0 0 5 38 1 0 0 0 0 6 41 1 0 0 0 0 6 46 1 0 0 0 0 7 40 2 0 0 0 0 8 44 1 0 0 0 0 8101 1 0 0 0 0 9 45 1 0 0 0 0 9102 1 0 0 0 0 10 47 1 0 0 0 0 10103 1 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 18 1 0 0 0 0 12 13 1 0 0 0 0 12 16 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 15 1 0 0 0 0 14 20 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 29 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 27 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 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 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 28 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 35 1 0 0 0 0 31 37 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 38 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 41 89 1 0 0 0 0 42 90 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 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 45 1 0 0 0 0 44 96 1 0 0 0 0 45 47 1 0 0 0 0 45 97 1 0 0 0 0 46 47 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 47100 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate

4.2 InChl

InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1

4.3 InChlKey

GCMGJWLOGKSUGX-RBKCHLQLSA-N

4.4 Canonical SMILES

CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C

4.5 lsomeric SMILES

C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 55 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.72448 -2.9557 0 0
M  V30 2 C -0.845844 -2.4474 0 0
M  V30 3 C 0.0019912 -2.93591 0 0
M  V30 4 C 0.84897 -2.44592 0 0
M  V30 5 C 1.77592 -2.03224 0 0
M  V30 6 C 2.4558 -2.78599 0 0
M  V30 7 O 2.76863 -1.82032 0 0
M  V30 8 C 1.94903 -3.66551 0 0
M  V30 9 O 0.955957 -3.45533 0 0
M  V30 10 C 3.18763 -3.48941 0 0
M  V30 11 O 0.848114 -1.46742 0 0
M  V30 12 C 0.000279547 -0.978906 0 0
M  V30 13 C -0.846699 -1.4689 0 0
M  V30 14 C -1.69515 -0.97939 0 0
M  V30 15 C -2.54331 -1.46938 0 0
M  V30 16 C -3.39176 -0.979875 0 0
M  V30 17 C -3.39204 -0.000968665 0 0
M  V30 18 C -3.39233 0.978561 0 0
M  V30 19 C -4.24048 0.488539 0 0
M  V30 20 C -5.08806 -0.001453 0 0
M  V30 21 C -5.93591 0.488055 0 0
M  V30 22 C -5.93619 1.46755 0 0
M  V30 23 C -5.08861 1.95755 0 0
M  V30 24 C -4.24076 1.46804 0 0
M  V30 25 C -3.3926 1.95803 0 0
M  V30 26 C -2.54415 1.46852 0 0
M  V30 27 C -2.54387 0.489023 0 0
M  V30 28 C -1.69542 -0.000484163 0 0
M  V30 29 C -0 -0 0 0
M  V30 30 C -1.69571 1.00753 0 0
M  V30 31 C -5.0889 2.96556 0 0
M  V30 32 C -5.96158 2.46156 0 0
M  V30 33 O -6.78404 1.95706 0 0
M  V30 34 C -7.35949 1.16502 0 0
M  V30 35 C -8.33314 1.26736 0 0
M  V30 36 C -8.90859 0.475317 0 0
M  V30 37 C -8.51039 -0.419058 0 0
M  V30 38 C -7.53674 -0.521393 0 0
M  V30 39 O -6.96129 0.270647 0 0
M  V30 40 O -9.08584 -1.2111 0 0
M  V30 41 O -9.88225 0.577652 0 0
M  V30 42 O -8.73134 2.16173 0 0
M  V30 43 O -2.54303 -2.44891 0 0
M  V30 44 C -3.11856 -3.24153 0 0
M  V30 45 O -2.71989 -4.13626 0 0
M  V30 46 C -4.09275 -3.13942 0 0
M  V30 47 C -1.69486 -1.97939 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 13
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 1 4 5
M  V30 7 1 4 11
M  V30 8 1 5 7
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 6 10
M  V30 13 1 8 9
M  V30 14 1 11 12
M  V30 15 1 12 29
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 28
M  V30 19 1 14 15
M  V30 20 1 14 47
M  V30 21 1 15 16
M  V30 22 1 15 43
M  V30 23 1 16 17
M  V30 24 1 17 19
M  V30 25 1 17 27
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 1 19 24
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 22 33
M  V30 34 1 23 24
M  V30 35 1 23 31
M  V30 36 1 23 32
M  V30 37 1 24 25
M  V30 38 1 25 26
M  V30 39 1 26 27
M  V30 40 1 27 28
M  V30 41 1 28 29
M  V30 42 1 28 30
M  V30 43 1 33 34
M  V30 44 1 34 39
M  V30 45 1 34 35
M  V30 46 1 35 36
M  V30 47 1 35 42
M  V30 48 1 36 37
M  V30 49 1 36 41
M  V30 50 1 37 38
M  V30 51 1 37 40
M  V30 52 1 38 39
M  V30 53 1 43 44
M  V30 54 2 44 45
M  V30 55 1 44 46
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
升麻	Largetrifoliolious Bugbane Rhizome	Rhizoma Cimicifugae
总状升麻	Racemose Bugbane	Cimicifuga racemosa

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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