CAS号:27994-11-2-升麻醇-3-O-β-D-吡喃木糖苷

1. 主信息

英文名:	Cimigenol xyloside
中文名:	升麻醇-3-O-β-D-吡喃木糖苷
CAS编号:	27994-11-2
化学分子式：	C₃₅H₅₆O₉
化学分子量：	620.8 g/mol
SMILES：	CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)O
来源：	升麻小升麻铁破锣
结构类型：	三萜类
其它名称或标识：	beta-D-Xylopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23-16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl cimigenoside

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%	1280	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 100107 0 1 0 0 0 0 0999 V2000 -5.9126 0.0761 1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 0.6475 -1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 2.1942 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5775 -0.1661 0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7133 2.5661 0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 -0.5082 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9583 1.1524 1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2961 0.2201 0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8333 0.3009 -2.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 -0.9668 0.3022 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3865 -0.7058 0.3469 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1209 0.2188 0.5407 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6880 -1.3425 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 0.0094 -0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8946 0.7427 0.4088 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0128 -1.4489 0.1495 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6304 -2.1218 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 -1.5965 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 1.5718 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 -2.4365 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 -1.3687 -0.3252 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8579 1.7195 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 0.8424 0.4516 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3216 0.8307 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 0.0930 0.0247 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7374 -1.5601 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3737 0.3342 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 -0.1307 0.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5400 -2.3737 0.2226 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9630 -1.8533 1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0792 -0.3178 0.3331 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8844 2.2665 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 0.4981 2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9678 -1.8219 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9572 0.5693 -0.9026 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4036 -3.7624 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4673 1.9848 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5626 0.3022 -0.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2560 2.8564 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9429 1.9745 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9246 0.2252 0.6255 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0627 0.5675 -0.3358 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5118 -0.0761 -2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -0.2065 -1.6463 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3215 0.2438 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -0.7725 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -2.3944 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 1.0443 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 -1.9224 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 -3.0518 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 -2.6398 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -1.2572 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 1.6885 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 2.3875 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -2.4808 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2894 -3.4573 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 -1.4774 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 2.7518 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 1.5644 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 0.8647 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 -2.0326 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 -2.1660 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 -0.1636 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 1.4059 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2558 0.0443 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 0.2574 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 -2.4822 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -2.8829 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 -1.2124 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 -1.8351 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9762 -0.1519 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 2.5893 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 2.3379 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 2.9905 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 -0.5259 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 1.1729 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 0.6025 3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6452 -2.3729 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3290 -2.0243 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4549 0.1329 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0631 2.2308 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4812 -3.7218 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1915 -4.4283 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 -4.2187 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 1.3432 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1931 2.9472 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6117 3.8784 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7858 2.4548 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3419 2.9962 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5488 1.3889 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0994 1.5990 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0716 -0.7749 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0593 3.4608 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1042 1.6460 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -0.6981 -3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2924 0.9526 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1655 -1.2634 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7722 0.9879 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4219 0.8198 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7264 0.2422 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 25 1 0 0 0 0 2 35 1 0 0 0 0 3 23 1 0 0 0 0 3 81 1 0 0 0 0 4 28 1 0 0 0 0 4 38 1 0 0 0 0 5 37 1 0 0 0 0 5 93 1 0 0 0 0 6 38 1 0 0 0 0 6 43 1 0 0 0 0 7 41 1 0 0 0 0 7 98 1 0 0 0 0 8 42 1 0 0 0 0 8 99 1 0 0 0 0 9 44 1 0 0 0 0 9100 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 26 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 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 25 1 0 0 0 0 21 29 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 25 1 0 0 0 0 23 60 1 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 34 1 0 0 0 0 29 36 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 42 1 0 0 0 0 41 92 1 0 0 0 0 42 44 1 0 0 0 0 42 94 1 0 0 0 0 43 44 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1

4.3 InChlKey

BTPYUWOBZFGKAI-XYGBCAHESA-N

4.4 Canonical SMILES

CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)O

4.5 lsomeric SMILES

C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 51 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.84829e-15 -3.01852 0 0
M  V30 2 C -2.58935e-15 -1.98758 0 0
M  V30 3 C 0.860649 -1.49069 0 0
M  V30 4 C 0.860649 -0.496896 0 0
M  V30 5 C 0.430324 -1.24224 0 0
M  V30 6 O -0.430324 -1.24224 0 0
M  V30 7 C -0.860649 -0.496896 0 0
M  V30 8 C -0.860649 -1.49069 0 0
M  V30 9 C -1.72249 -1.98761 0 0
M  V30 10 C -1.72309 -2.98245 0 0
M  V30 11 C -2.58493 -3.47937 0 0
M  V30 12 C -3.44564 -2.98177 0 0
M  V30 13 C -4.30691 -2.48386 0 0
M  V30 14 C -4.30748 -3.47869 0 0
M  V30 15 C -4.30778 -4.473 0 0
M  V30 16 C -5.16931 -4.96941 0 0
M  V30 17 C -6.03055 -4.4715 0 0
M  V30 18 C -6.03024 -3.47718 0 0
M  V30 19 C -5.16871 -2.98078 0 0
M  V30 20 C -5.16811 -1.98595 0 0
M  V30 21 C -4.30627 -1.48902 0 0
M  V30 22 C -3.44503 -1.98693 0 0
M  V30 23 C -2.5832 -1.49 0 0
M  V30 24 C -1.72136 0.000712528 0 0
M  V30 25 O -1.98119 0.972717 0 0
M  V30 26 C -3.45424 -0.986424 0 0
M  V30 27 C -6.90129 -2.9736 0 0
M  V30 28 C -6.90202 -3.97949 0 0
M  V30 29 O -6.89208 -4.9679 0 0
M  V30 30 C -7.7526 -4.46975 0 0
M  V30 31 C -8.61428 -4.9659 0 0
M  V30 32 C -9.47481 -4.46775 0 0
M  V30 33 C -9.47365 -3.47343 0 0
M  V30 34 C -8.61197 -2.97728 0 0
M  V30 35 O -7.75145 -3.47543 0 0
M  V30 36 O -10.3342 -2.97528 0 0
M  V30 37 O -10.3365 -4.96391 0 0
M  V30 38 O -8.61544 -5.96022 0 0
M  V30 39 C -0.853891 -2.48978 0 0
M  V30 40 O 0 0 0 0
M  V30 41 C 0.860649 -1.98758 0 0
M  V30 42 C 1.60625 -2.41747 0 0
M  V30 43 C 1.60574 -1.55682 0 0
M  V30 44 O 0.430764 -2.73318 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 40
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 41
M  V30 9 1 6 7
M  V30 10 1 7 24
M  V30 11 1 7 8
M  V30 12 1 7 40
M  V30 13 1 8 9
M  V30 14 1 9 23
M  V30 15 1 9 10
M  V30 16 1 9 39
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 14
M  V30 20 1 12 22
M  V30 21 1 12 13
M  V30 22 1 13 14
M  V30 23 1 14 19
M  V30 24 1 14 15
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 29
M  V30 29 1 18 19
M  V30 30 1 18 27
M  V30 31 1 18 28
M  V30 32 1 19 20
M  V30 33 1 20 21
M  V30 34 1 21 22
M  V30 35 1 22 23
M  V30 36 1 23 24
M  V30 37 1 23 26
M  V30 38 1 24 25
M  V30 39 1 29 30
M  V30 40 1 30 35
M  V30 41 1 30 31
M  V30 42 1 31 32
M  V30 43 1 31 38
M  V30 44 1 32 33
M  V30 45 1 32 37
M  V30 46 1 33 34
M  V30 47 1 33 36
M  V30 48 1 34 35
M  V30 49 1 41 42
M  V30 50 1 41 43
M  V30 51 1 41 44
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
糯稻根	Glutinous Rice root	Radix Oryzae Glutinosae
升麻	Largetrifoliolious Bugbane Rhizome	Rhizoma Cimicifugae

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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