CAS号:112246-15-8-(R型)人参皂苷Rh2 - CID 54580480-科华智慧

1. 主信息

英文名:	CID 54580480
中文名:	(R型)人参皂苷Rh2
CAS编号:	112246-15-8
化学分子式：	C₃₆H₆₂O₈
化学分子量：	622.9 g/mol
SMILES：	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C
来源：	三七人参西洋参
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%	432	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 106110 0 1 0 0 0 0 0999 V2000 3.3850 -0.9000 -2.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1168 0.9252 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7216 -0.6996 -2.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6332 -1.3445 -0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6548 1.5567 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6453 -0.5395 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6280 -3.1355 0.9702 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 -3.7481 -1.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 1.6255 0.3431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9245 0.8112 0.7007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6666 0.6821 -0.5386 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8105 1.2116 -0.8151 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6317 0.3817 -0.6149 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4512 1.5498 0.5876 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8201 2.0322 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 0.1343 -1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 -0.1037 -0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7520 -0.5561 -1.4384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0796 1.5919 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 2.5690 1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 1.8444 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 0.7527 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 0.0597 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 2.9435 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 -0.4120 1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 2.3962 -1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 0.6620 -0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1512 0.3252 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 0.0635 -1.2296 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5177 1.8991 2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 3.1975 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4957 -0.4217 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1994 1.5342 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5258 -1.8831 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 -0.0448 0.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3871 0.3129 0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8844 -2.2543 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3194 -0.7614 0.6904 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3890 -2.3679 0.5077 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8828 -2.1583 0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3534 -2.0878 1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9051 -3.7101 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7265 -2.4817 1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4937 -1.4520 2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -0.2105 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 1.2725 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 0.6158 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 2.7795 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 1.1728 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 0.9294 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -0.5980 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 -1.1602 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 -1.4904 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 1.7484 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 2.5740 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 2.7638 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5594 3.5376 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 1.3906 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 0.0791 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -0.8690 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -0.1353 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 2.7782 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 3.5607 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 3.5932 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 -1.0659 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 -0.0816 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 -1.0584 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 3.3679 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 2.4063 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 2.3602 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -0.2261 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 1.1147 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 -0.5663 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6092 1.9859 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 2.7668 2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 0.9971 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 3.4355 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 3.2107 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 4.0192 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -1.5073 -3.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2133 -0.3244 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8664 0.2316 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0776 1.6711 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 2.2499 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 1.8407 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4007 -0.5806 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 -2.5458 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7704 -2.0937 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6890 -0.0087 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5755 0.4658 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5522 -2.7009 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3783 -0.6981 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1757 -2.3458 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1208 -2.2872 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4856 1.4445 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8267 -3.8163 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4213 -4.5486 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6223 -0.5679 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4237 -3.0315 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3101 -2.9381 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6586 -3.2077 2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2759 -1.6041 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0094 -0.5832 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 -1.1011 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3114 -2.1673 3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8229 -4.6067 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 80 1 0 0 0 0 2 27 1 0 0 0 0 2 35 1 0 0 0 0 3 29 1 0 0 0 0 3 86 1 0 0 0 0 4 35 1 0 0 0 0 4 39 1 0 0 0 0 5 36 1 0 0 0 0 5 95 1 0 0 0 0 6 38 1 0 0 0 0 6 98 1 0 0 0 0 7 40 1 0 0 0 0 7 99 1 0 0 0 0 8 42 1 0 0 0 0 8106 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 27 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 28 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 34 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 37 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 36 1 0 0 0 0 35 89 1 0 0 0 0 36 38 1 0 0 0 0 36 90 1 0 0 0 0 37 41 2 0 0 0 0 37 91 1 0 0 0 0 38 40 1 0 0 0 0 38 92 1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 44105 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36+/m0/s1

4.3 InChlKey

CKUVNOCSBYYHIS-SUEBGMEDSA-N

4.4 Canonical SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C

4.5 lsomeric SMILES

CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.87407 4.77723 0 0
M  V30 2 C 5.83604 4.77723 0 0
M  V30 3 C 6.31703 3.94414 0 0
M  V30 4 C 5.83604 3.11104 0 0
M  V30 5 C 6.31703 2.27795 0 0
M  V30 6 C 5.83604 1.44486 0 0
M  V30 7 C 5.83604 0.482882 0 0
M  V30 8 C 5.00295 1.92584 0 0
M  V30 9 C 5.00238 2.88782 0 0
M  V30 10 C 4.16894 3.369 0 0
M  V30 11 C 3.33555 1.92552 0 0
M  V30 12 C 4.16899 1.44434 0 0
M  V30 13 C 4.16897 0.481352 0 0
M  V30 14 C 3.33501 -0.000154902 0 0
M  V30 15 C 2.50157 0.481031 0 0
M  V30 16 C 2.50159 1.44401 0 0
M  V30 17 C 1.66765 1.92549 0 0
M  V30 18 C 0.833685 1.44399 0 0
M  V30 19 C 0.833668 0.481001 0 0
M  V30 20 C 1.66761 -0.000476063 0 0
M  V30 21 C 1.66789 -0.962955 0 0
M  V30 22 C 0.834218 -1.44396 0 0
M  V30 23 C 0.000274855 -0.962479 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 C -0.854566 0.493384 0 0
M  V30 26 C -0.854707 -0.49314 0 0
M  V30 27 O -0.833393 -1.44348 0 0
M  V30 28 C -1.54847 -0.799252 0 0
M  V30 29 C -2.46393 -1.09641 0 0
M  V30 30 C -3.179 -0.452184 0 0
M  V30 31 C -2.97862 0.489205 0 0
M  V30 32 C -2.06317 0.786365 0 0
M  V30 33 O -1.34809 0.142137 0 0
M  V30 34 C -1.86279 1.72775 0 0
M  V30 35 O -2.57787 2.37198 0 0
M  V30 36 O -3.6937 1.13343 0 0
M  V30 37 O -4.09446 -0.749345 0 0
M  V30 38 O -2.66431 -2.0378 0 0
M  V30 39 C 2.51596 -0.490272 0 0
M  V30 40 C 2.50162 3.4032 0 0
M  V30 41 O 5.01732 -0.00844416 0 0
M  V30 42 C 2.4872 2.41532 0 0
M  V30 43 O 6.66913 0.963869 0 0
M  V30 44 C 6.31703 5.61032 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 44
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 8
M  V30 9 1 6 43
M  V30 10 1 8 12
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 16
M  V30 15 1 11 12
M  V30 16 1 11 42
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 41
M  V30 20 1 14 15
M  V30 21 1 15 20
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 40
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 39
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 27
M  V30 35 1 24 25
M  V30 36 1 24 26
M  V30 37 1 27 28
M  V30 38 1 28 33
M  V30 39 1 28 29
M  V30 40 1 29 30
M  V30 41 1 29 38
M  V30 42 1 30 31
M  V30 43 1 30 37
M  V30 44 1 31 32
M  V30 45 1 31 36
M  V30 46 1 32 33
M  V30 47 1 32 34
M  V30 48 1 34 35
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
白扁豆	White Hyacinth Bean	Semen Lablab Album
白果	Ginkgo seed	Semen Ginkgo
没药	Myrrh	Resi myrrhae;Myrrha
人参	Ginseng	Radix Ginseng
人参叶	Ginseng Leaf	Folium Ginseng

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