CAS号:364779-15-7-人参皂苷Rk3 - Ginsenoside Rk3-科华智慧

1. 主信息

英文名:	Ginsenoside Rk3
中文名:	人参皂苷Rk3
CAS编号:	364779-15-7
化学分子式：	C₃₆H₆₀O₈
化学分子量：	620.9 g/mol
SMILES：	CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C
来源：	三七
结构类型：	三萜类
其它名称或标识：	3beta,12beta-dihydroxydammar-20(21),24-diene-3-O-beta-D-glucopyranosyl(1-2)-beta-D-glucopyranoside ginsenoside Rk3

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%	864	点击购买	-20℃	现货	-
科华智慧	20mg	HPLC≥98%	2400	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 104108 0 1 0 0 0 0 0999 V2000 -3.2792 -0.2794 0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -1.8350 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 -5.0172 -1.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 1.9505 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 0.1803 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7731 2.9923 0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9794 4.7627 -0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 3.6197 -1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -0.2211 0.5801 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7039 -1.7910 0.6328 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4910 0.4308 1.6666 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3447 -2.6757 -0.1768 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9550 0.0283 1.3373 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8054 -2.2234 0.2185 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9706 0.0981 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -2.1864 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 -0.6872 0.0548 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1529 -1.4850 1.4051 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6485 1.9674 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.1308 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 0.9262 2.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1444 -4.1710 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 2.2326 2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 0.3587 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 0.0412 3.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 -2.5939 -1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 -4.6340 -0.4872 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4254 -4.9746 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 -3.1159 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 -2.6128 -1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 1.1806 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7400 0.8703 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3173 1.7743 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 0.8614 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 1.2338 0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0217 0.8628 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 2.5457 -0.2603 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2210 3.1287 -0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5611 3.6378 -0.1799 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0906 1.4760 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 4.1615 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 0.9578 -3.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8308 1.7337 -4.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -0.3787 -3.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -2.0759 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 0.3107 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -2.3900 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 1.1798 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.1501 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 -3.2678 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -1.9678 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -0.4368 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 -1.8539 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 2.4860 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 2.3790 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 0.4714 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -4.2328 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 -4.6937 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 3.1125 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 2.4678 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 0.0718 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 1.4492 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 0.0561 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 0.5020 3.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 0.3874 3.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -1.0345 3.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -1.7296 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4825 -3.4605 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -2.5665 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 -5.2802 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 -6.0410 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -4.8066 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9748 -3.7902 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -2.1334 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 -3.4455 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 -3.3039 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7127 -2.5139 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -1.6437 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 -2.8018 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 0.6235 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -5.9660 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 2.7168 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 2.0702 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 1.0402 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2048 0.4206 3.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1024 1.2950 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 -0.1086 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0523 0.6742 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9609 2.4000 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 2.8863 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 3.9730 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 2.4566 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0499 0.1017 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 4.3868 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 5.0876 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5129 3.1139 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 4.4789 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 4.2843 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4456 1.1688 -5.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 2.7038 -4.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 1.9206 -4.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -0.2481 -3.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -0.9365 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5889 -1.0045 -4.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 79 1 0 0 0 0 3 27 1 0 0 0 0 3 81 1 0 0 0 0 4 32 1 0 0 0 0 4 38 1 0 0 0 0 5 35 1 0 0 0 0 5 93 1 0 0 0 0 6 37 1 0 0 0 0 6 96 1 0 0 0 0 7 39 1 0 0 0 0 7 97 1 0 0 0 0 8 41 1 0 0 0 0 8 98 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 12 1 0 0 0 0 10 16 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 47 1 0 0 0 0 15 17 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 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 27 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 56 1 0 0 0 0 22 28 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 28 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 32 80 1 0 0 0 0 33 36 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 37 1 0 0 0 0 35 86 1 0 0 0 0 36 40 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 39 1 0 0 0 0 37 89 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 40 42 2 0 0 0 0 40 92 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 42 43 1 0 0 0 0 42 44 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,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10,21-32,37-42H,3,9,11-18H2,1-2,4-8H3/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,35-,36-/m1/s1

4.3 InChlKey

AVXFIVJSCUOFNT-QXPABTKOSA-N

4.4 Canonical SMILES

CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C

4.5 lsomeric SMILES

CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)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 4.99831 6.72919 0 0
M  V30 2 C 4.99774 5.76813 0 0
M  V30 3 C 4.16516 5.2881 0 0
M  V30 4 C 3.33314 5.76911 0 0
M  V30 5 C 2.50056 5.28908 0 0
M  V30 6 C 1.66855 5.7701 0 0
M  V30 7 C 1.66911 6.73115 0 0
M  V30 8 C 0.835966 5.29006 0 0
M  V30 9 C 0.00366726 5.77059 0 0
M  V30 10 C -0.829259 5.29035 0 0
M  V30 11 C 0.00249035 3.84776 0 0
M  V30 12 C 0.835416 4.32799 0 0
M  V30 13 C 1.6683 3.84645 0 0
M  V30 14 C 1.66775 2.88439 0 0
M  V30 15 C 0.834822 2.40415 0 0
M  V30 16 C 0.00194057 2.88569 0 0
M  V30 17 C -0.83149 2.40516 0 0
M  V30 18 C -0.83204 1.4431 0 0
M  V30 19 C 0.00084101 0.96156 0 0
M  V30 20 C 0.834272 1.44209 0 0
M  V30 21 C 1.66686 0.961054 0 0
M  V30 22 C 1.66602 -0.000505777 0 0
M  V30 23 C 0.83259 -0.481033 0 0
M  V30 24 C 0 0 0 0
M  V30 25 C -0.854808 -0.492853 0 0
M  V30 26 C -0.000863008 -0.986712 0 0
M  V30 27 O 0.831727 -1.46774 0 0
M  V30 28 C 1.68908 1.93494 0 0
M  V30 29 O -1.6655 0.962556 0 0
M  V30 30 C -2.60642 1.16314 0 0
M  V30 31 C -3.25059 0.448561 0 0
M  V30 32 C -4.19151 0.64914 0 0
M  V30 33 C -4.48827 1.56429 0 0
M  V30 34 C -3.8441 2.27887 0 0
M  V30 35 O -2.90318 2.07829 0 0
M  V30 36 C -4.14086 3.19402 0 0
M  V30 37 O -5.08178 3.3946 0 0
M  V30 38 O -5.42919 1.76487 0 0
M  V30 39 O -4.83568 -0.0654349 0 0
M  V30 40 O -2.95383 -0.466593 0 0
M  V30 41 C -1.69417 3.86631 0 0
M  V30 42 O 2.51694 4.33575 0 0
M  V30 43 C -0.846149 3.35846 0 0
M  V30 44 C 5.82976 5.28712 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 2 6 7
M  V30 8 1 6 8
M  V30 9 1 8 12
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 16
M  V30 14 1 11 12
M  V30 15 1 11 43
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 42
M  V30 19 1 14 15
M  V30 20 1 15 20
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 16 41
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 18 29
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 28
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 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