CAS号:256925-92-5-升麻醇-3-O-α-L-阿拉伯糖苷

1. 主信息

英文名:	Cimiracemoside C
中文名:	升麻醇-3-O-α-L-阿拉伯糖苷
CAS编号:	256925-92-5
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：	-
结构类型：	-
其它名称或标识：	cimigenol 3-O-alpha-L-arabinopyranoside cimigenol 3AAP

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%	1600	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 5.8881 -0.1079 1.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -0.5429 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -2.1843 -0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6014 0.0017 0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 -2.5410 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5567 0.4600 -1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9694 -1.4064 1.5187 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3164 -0.5147 0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1951 1.5341 -1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 0.9081 0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4133 0.6254 0.3461 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1042 -0.2777 0.5077 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7348 1.1957 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -0.0076 -0.1579 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9026 -0.8305 0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9775 1.4351 0.2423 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5935 2.1227 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 1.5514 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 -1.6167 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 2.4583 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 1.4039 -0.2209 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8586 -1.8281 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -0.8624 0.4063 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3346 -0.9775 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -0.0715 0.0408 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7736 1.4590 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.2372 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 0.0192 0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4913 2.3855 0.4001 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9077 1.7432 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0565 0.3462 0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3359 -0.7406 2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -2.4090 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 1.8663 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 -0.4625 -0.8933 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3424 3.8086 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4848 -1.8840 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5713 -0.4202 -0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9562 -1.8803 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -2.6783 -2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9409 -0.4072 0.5000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0489 -0.7123 -0.5067 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5131 0.1036 -2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9275 0.1727 -1.7462 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2947 -0.3683 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 0.5708 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 2.2305 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 -1.0668 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 3.0262 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 1.9840 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 1.2783 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 2.5980 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 -2.4414 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -1.6680 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 2.5729 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2313 3.4556 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 1.5815 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 -2.8546 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -1.7389 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -0.9546 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 1.8682 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 2.0935 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 0.0996 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.2973 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 0.2783 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3219 -0.3039 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3596 2.4239 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 1.6858 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 1.0718 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 2.7664 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 0.1543 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -1.4405 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 0.2729 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3382 -0.8851 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 -3.1596 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9004 -2.5178 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8798 -2.6654 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2967 2.1370 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 2.3827 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4586 0.0344 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 -2.1597 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3749 4.2356 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 4.4599 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4313 3.8379 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3215 -1.4379 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3686 -2.8957 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5611 -1.2442 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0978 -1.5677 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -2.7666 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 -3.7047 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8302 -2.2159 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1217 0.5542 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0847 -3.4396 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0023 -1.7663 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2806 -0.8961 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3950 0.8201 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6615 -0.1197 -2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7854 -2.2662 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3458 -1.0818 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0815 1.5636 -1.0070 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,5S)-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-BKJHYQRZSA-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

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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