CAS号:68422-00-4-知母皂苷A1 - Timosaponin A1-科华智慧

1. 主信息

英文名:	Timosaponin A1
中文名:	知母皂苷A1
CAS编号:	68422-00-4
化学分子式：	C₃₃H₅₄O₈
化学分子量：	578.8 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1
来源：	知母
结构类型：	甾体皂苷及其苷元类
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	10mg	HPLC≥94%	560	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 95101 0 1 0 0 0 0 0999 V2000 5.7062 -0.7381 -1.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 1.2269 -1.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 -0.0383 0.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4000 1.3854 0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8258 -2.0420 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7050 -1.8008 -1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0426 0.3786 0.5836 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2946 4.1103 -0.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 -0.2505 0.7914 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2691 -0.5006 -0.4498 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9879 -1.2746 -0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3664 0.4770 0.1221 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1565 -0.4439 0.9081 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4366 -0.1103 -1.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2040 -1.1496 1.2714 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2549 -1.0660 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 0.6252 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -0.0221 2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 0.2753 0.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0029 -1.4482 -0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1710 -1.5665 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6327 0.0348 -0.6002 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1655 -2.2297 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 -1.5545 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.2801 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -0.1701 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -2.4777 2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 0.9864 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 1.4073 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 0.6669 0.2752 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8436 -0.8892 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0881 -0.1690 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1496 1.9223 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3790 1.0210 -0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6025 1.7956 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6675 0.2516 -0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5653 -0.9851 -0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8116 -0.6944 -1.1994 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4952 1.7341 -0.6757 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5056 0.5828 -0.7248 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1068 3.0199 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 0.4771 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -2.2422 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 1.5470 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 0.5003 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 0.6942 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 -2.1054 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 -1.0263 -2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 0.8210 2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 1.6045 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -0.8817 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 0.7067 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 -0.6459 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 -2.0849 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 -2.2303 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.6409 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -2.3570 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 -3.2431 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -1.3254 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 -2.1928 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -2.1668 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -0.0097 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -0.8805 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 0.4592 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 -0.4696 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 -3.1639 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 -3.0101 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 -2.2991 3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 1.4922 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 1.6762 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0637 2.3871 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1907 1.2978 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 1.4065 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 1.6248 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0854 -1.3568 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5963 -1.7236 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9532 0.1589 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9370 -0.8630 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3209 2.7169 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9740 2.4258 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5839 0.6350 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4496 2.1996 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8192 2.6329 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4857 1.1487 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2645 0.4684 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8406 -1.3373 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5319 -0.5965 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 1.9230 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3492 0.8213 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5609 -1.7508 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1615 3.0123 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1059 3.1851 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4910 -1.5859 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3029 0.3178 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7052 4.9178 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 2 33 1 0 0 0 0 3 30 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 4 39 1 0 0 0 0 5 37 1 0 0 0 0 5 90 1 0 0 0 0 6 38 1 0 0 0 0 6 93 1 0 0 0 0 7 40 1 0 0 0 0 7 94 1 0 0 0 0 8 41 1 0 0 0 0 8 95 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 15 27 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 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 29 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 31 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 28 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 30 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 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 30 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 34 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 79 1 0 0 0 0 33 80 1 0 0 0 0 34 35 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 37 1 0 0 0 0 36 85 1 0 0 0 0 37 38 1 0 0 0 0 37 86 1 0 0 0 0 38 40 1 0 0 0 0 38 87 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

4.2 InChl

InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/m0/s1

4.3 InChlKey

ZNEIIZNXGCIAAL-MYNIFUFOSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1

4.5 lsomeric SMILES

C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.52047 -0.877845 0 0
M  V30 2 C 0.506824 -0.877845 0 0
M  V30 3 C -2.31296e-15 -1.75569 0 0
M  V30 4 C -1.01365 -1.75569 0 0
M  V30 5 C -1.52047 -0.877845 0 0
M  V30 6 C -2.09481 -1.66836 0 0
M  V30 7 C -3.02412 -1.36641 0 0
M  V30 8 C -3.02412 -0.389281 0 0
M  V30 9 O -2.09481 -0.0873312 0 0
M  V30 10 C -3.8704 0.0999844 0 0
M  V30 11 C -4.71778 -1.36574 0 0
M  V30 12 C -3.8715 -1.855 0 0
M  V30 13 C -3.8721 -2.83316 0 0
M  V30 14 C -4.71948 -3.32175 0 0
M  V30 15 C -5.56576 -2.83249 0 0
M  V30 16 C -5.56517 -1.85433 0 0
M  V30 17 C -6.41196 -1.36477 0 0
M  V30 18 C -7.25935 -1.85336 0 0
M  V30 19 C -7.25994 -2.83152 0 0
M  V30 20 C -6.41315 -3.32108 0 0
M  V30 21 C -6.41345 -4.29872 0 0
M  V30 22 C -7.26054 -4.7868 0 0
M  V30 23 C -8.10733 -4.29724 0 0
M  V30 24 C -8.10703 -3.3196 0 0
M  V30 25 O -8.95421 -4.78568 0 0
M  V30 26 C -9.68045 -4.13119 0 0
M  V30 27 C -10.6104 -4.43288 0 0
M  V30 28 C -11.3366 -3.77839 0 0
M  V30 29 C -11.1329 -2.8222 0 0
M  V30 30 C -10.203 -2.52051 0 0
M  V30 31 O -9.47676 -3.175 0 0
M  V30 32 C -9.99931 -1.56432 0 0
M  V30 33 O -10.7255 -0.909826 0 0
M  V30 34 O -11.8592 -2.16771 0 0
M  V30 35 O -12.2665 -4.08008 0 0
M  V30 36 O -10.8141 -5.38907 0 0
M  V30 37 C -5.54742 -3.82159 0 0
M  V30 38 C -3.00577 -2.35551 0 0
M  V30 39 C -1.78158 -2.63239 0 0
M  V30 40 O -1.01365 1.00228e-15 0 0
M  V30 41 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 41
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 6
M  V30 8 1 5 40
M  V30 9 1 6 7
M  V30 10 1 6 39
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 38
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 20
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 37
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 1 26 31
M  V30 37 1 26 27
M  V30 38 1 27 28
M  V30 39 1 27 36
M  V30 40 1 28 29
M  V30 41 1 28 35
M  V30 42 1 29 30
M  V30 43 1 29 34
M  V30 44 1 30 31
M  V30 45 1 30 32
M  V30 46 1 32 33
M  V30 47 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
石见穿	Salviae Chinensis Herba	-
天仙子	Henbane Seed	Semen Hyoscyami
知母	rhizome of Common Amarrhe	Rhizoma Anemarrhee

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型