CAS号:1370264-16-6-拟人参皂苷Rh2 - PseudoginsenosideRh2-科华智慧

1. 主信息

英文名:	PseudoginsenosideRh2
中文名:	拟人参皂苷Rh2
CAS编号:	1370264-16-6
化学分子式：	C₃₆H₆₂O₈
化学分子量：	622.9 g/mol
SMILES：	CC(=CCCC(C)(C)O)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C
来源：	-
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	5mg	HPLC≥98%	720	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 106110 0 1 0 0 0 0 0999 V2000 3.6433 0.1569 2.4548 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 -0.7856 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 1.5256 0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7326 -1.1505 -0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4899 1.1038 0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2711 3.6150 -0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5333 4.0218 0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0858 3.9064 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -2.0829 -0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8618 -1.3833 -0.9377 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6869 -1.0841 0.4160 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8196 -1.4825 0.7504 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6633 -1.0574 0.3514 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5532 -1.7209 -0.6270 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6118 -2.3815 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -0.6471 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -0.0741 1.2506 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8327 -2.7934 -1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -2.2461 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -1.8709 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 -0.6723 -0.1506 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5160 -0.2763 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 -1.5455 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -3.4488 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 -0.1139 -1.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 -0.6469 0.2116 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8959 -2.6889 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -0.4025 1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 -3.2004 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 -1.8367 -1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -0.8890 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 -2.3074 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 0.0656 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8387 0.2723 -0.1538 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0246 1.5189 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3200 0.0451 0.1473 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1730 1.2159 -0.3415 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0143 1.7677 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0946 2.6318 -0.2162 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5877 2.5537 0.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1597 3.2493 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 3.9083 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2673 3.3948 -1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 3.8362 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -0.1605 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 -1.9772 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 -0.7832 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 -3.1615 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 -1.4971 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -1.4791 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 0.1224 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 0.8943 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 -2.9209 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -3.7743 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -2.3476 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -3.2551 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 0.3739 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 0.6485 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 -0.1417 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 -2.2686 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4971 -0.8898 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -3.3515 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -4.1127 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -4.0179 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 0.6046 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -0.3879 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 0.4460 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 0.2408 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -3.6440 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -2.6339 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -2.7516 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 -1.1853 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 0.5207 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 -3.2555 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -4.0605 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 -3.3350 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3721 -0.9493 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 -2.7213 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 -1.8214 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 0.7978 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 -3.0538 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5121 -2.5364 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2504 -2.4653 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7678 -0.2203 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6620 0.2444 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 1.8704 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 2.0960 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4720 -0.1192 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2882 1.1883 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7224 1.1741 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9978 1.3966 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9267 2.6081 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7502 2.6816 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5980 -1.0282 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9258 4.8016 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 3.9475 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4192 1.1075 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1215 3.5186 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2271 3.0452 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4135 4.4455 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0390 2.8271 -2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 3.8873 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 4.8673 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4714 3.2493 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 4.9471 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7029 4.7239 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 80 1 0 0 0 0 2 26 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 3 39 1 0 0 0 0 4 36 1 0 0 0 0 4 94 1 0 0 0 0 5 37 1 0 0 0 0 5 97 1 0 0 0 0 6 40 1 0 0 0 0 6 98 1 0 0 0 0 7 41 1 0 0 0 0 7105 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 22 1 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 23 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 26 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 21 57 1 0 0 0 0 22 28 1 0 0 0 0 22 58 1 0 0 0 0 22 59 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 28 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 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 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 35 1 0 0 0 0 33 84 1 0 0 0 0 34 36 1 0 0 0 0 34 85 1 0 0 0 0 35 38 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 37 1 0 0 0 0 36 88 1 0 0 0 0 37 40 1 0 0 0 0 37 89 1 0 0 0 0 38 41 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 0 0 0 0 39 92 1 0 0 0 0 40 93 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0

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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-[(Z)-6-hydroxy-6-methylhept-2-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(10-9-14-32(2,3)42)21-11-16-36(8)27(21)22(38)18-25-34(6)15-13-26(33(4,5)24(34)12-17-35(25,36)7)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/b20-10-/t21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31+,34+,35-,36-/m1/s1

4.3 InChlKey

YCDZBVXSGVWFFX-UKHVTAPLSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C/C(=C/CCC(C)(C)O)/[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

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 5.83604 0.482882 0 0
M  V30 2 C 5.83604 1.44486 0 0
M  V30 3 C 6.66913 1.92584 0 0
M  V30 4 C 7.50223 1.44486 0 0
M  V30 5 C 8.33532 1.92584 0 0
M  V30 6 C 9.16841 1.44486 0 0
M  V30 7 C 10.1304 1.44486 0 0
M  V30 8 C 9.6494 2.27795 0 0
M  V30 9 O 9.16841 0.482882 0 0
M  V30 10 C 5.00295 1.92584 0 0
M  V30 11 C 5.00238 2.88782 0 0
M  V30 12 C 4.16894 3.369 0 0
M  V30 13 C 3.33555 1.92552 0 0
M  V30 14 C 4.16899 1.44434 0 0
M  V30 15 C 4.16897 0.481352 0 0
M  V30 16 C 3.33501 -0.000154902 0 0
M  V30 17 C 2.50157 0.481031 0 0
M  V30 18 C 2.50159 1.44401 0 0
M  V30 19 C 1.66765 1.92549 0 0
M  V30 20 C 0.833685 1.44399 0 0
M  V30 21 C 0.833668 0.481001 0 0
M  V30 22 C 1.66761 -0.000476063 0 0
M  V30 23 C 1.66789 -0.962955 0 0
M  V30 24 C 0.834218 -1.44396 0 0
M  V30 25 C 0.000274855 -0.962479 0 0
M  V30 26 C 0 -0 0 0
M  V30 27 C -0.854566 0.493384 0 0
M  V30 28 C -0.854707 -0.49314 0 0
M  V30 29 O -0.833393 -1.44348 0 0
M  V30 30 C -1.54847 -0.799252 0 0
M  V30 31 C -2.46393 -1.09641 0 0
M  V30 32 C -3.179 -0.452184 0 0
M  V30 33 C -2.97862 0.489205 0 0
M  V30 34 C -2.06317 0.786365 0 0
M  V30 35 O -1.34809 0.142137 0 0
M  V30 36 C -1.86279 1.72775 0 0
M  V30 37 O -2.57787 2.37198 0 0
M  V30 38 O -3.6937 1.13343 0 0
M  V30 39 O -4.09446 -0.749345 0 0
M  V30 40 O -2.66431 -2.0378 0 0
M  V30 41 C 2.51596 -0.490272 0 0
M  V30 42 C 2.50162 3.4032 0 0
M  V30 43 O 5.01732 -0.00844416 0 0
M  V30 44 C 2.4872 2.41532 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 10
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 9
M  V30 10 1 10 14
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 1 13 14
M  V30 16 1 13 44
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 15 43
M  V30 20 1 16 17
M  V30 21 1 17 22
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 18 42
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 21 26
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 22 41
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 25 26
M  V30 34 1 25 29
M  V30 35 1 26 27
M  V30 36 1 26 28
M  V30 37 1 29 30
M  V30 38 1 30 35
M  V30 39 1 30 31
M  V30 40 1 31 32
M  V30 41 1 31 40
M  V30 42 1 32 33
M  V30 43 1 32 39
M  V30 44 1 33 34
M  V30 45 1 33 38
M  V30 46 1 34 35
M  V30 47 1 34 36
M  V30 48 1 36 37
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