CAS号:105558-26-7-人参皂苷Rh3 - Ginsenoside Rh3-科华智慧

1. 主信息

英文名:	Ginsenoside Rh3
中文名:	人参皂苷Rh3
CAS编号:	105558-26-7
化学分子式：	C₃₆H₆₀O₇
化学分子量：	604.9 g/mol
SMILES：	CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)C
来源：	-
结构类型：	-
其它名称或标识：	ginsenoside Rh3

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 103107 0 1 0 0 0 0 0999 V2000 -4.1773 -1.0799 1.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 0.6736 0.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -1.4318 -0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 1.4145 0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1476 -0.9174 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1550 -2.9787 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 -3.5168 -1.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8541 2.1451 -0.2878 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1493 1.6251 -1.0756 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1069 0.8764 0.3103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3337 1.1447 0.9369 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0558 0.8302 -0.0974 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1865 1.8903 -0.1626 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8860 2.9013 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 0.0033 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -0.4057 0.4545 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4948 3.1895 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 2.6835 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 2.0287 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 0.6383 -0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0236 -0.2254 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4948 1.9152 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 3.1491 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 0.7816 -2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 0.6141 0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2451 1.9055 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -0.1253 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 3.0385 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 2.5421 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5779 0.4514 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 1.5787 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4131 -0.6047 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 -0.0667 0.0243 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3404 -1.8215 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 0.0520 0.5565 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9007 -0.8364 -0.2316 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9038 -2.2253 -0.8820 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3493 -2.2544 -0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3953 -2.8470 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -3.6225 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6890 -3.9294 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5944 -4.8568 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0646 -4.3268 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 0.2373 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2771 1.4651 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 1.2279 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 3.8448 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 2.3206 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -0.9186 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 0.5131 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 -1.1168 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 3.9213 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 3.6752 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 3.1799 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 3.4652 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2746 -0.2203 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 -0.8830 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -0.7338 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3532 2.5594 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6083 1.6199 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 2.6917 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 3.6230 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 3.9891 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -0.0355 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 0.3177 -2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 1.4109 -3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 0.0176 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 2.9864 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 1.7062 2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 1.6151 2.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 0.3405 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -1.1396 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 2.6867 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 4.0047 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 3.2305 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 2.5400 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 1.9168 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 3.5742 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 -1.8714 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1421 1.4970 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8360 1.5460 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6951 2.5713 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2442 -0.6173 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4421 0.3640 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3487 -2.2287 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0171 -1.5522 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9712 -0.1975 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1237 -0.3991 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8454 -1.7973 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4090 -2.7759 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3505 -2.6763 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3168 1.6587 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 -4.0683 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -4.2816 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9797 -1.2868 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0977 -2.5318 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 -4.8958 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7714 -5.8683 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6054 -4.5398 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3452 -5.2878 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8334 -3.5981 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0862 -4.4299 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 -4.4157 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 79 1 0 0 0 0 2 25 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 3 37 1 0 0 0 0 4 35 1 0 0 0 0 4 92 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 96 1 0 0 0 0 7 40 1 0 0 0 0 7103 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 20 56 1 0 0 0 0 21 27 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 27 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 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 34 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 39 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 36 1 0 0 0 0 35 87 1 0 0 0 0 36 38 1 0 0 0 0 36 88 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 39 41 2 0 0 0 0 39 91 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1

4.3 InChlKey

PHLXREOMFNVWOH-YAGNRYSRSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

CC(=CC/C=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)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.32787 -0.959219 0 0
M  V30 2 C 7.49552 -1.43978 0 0
M  V30 3 C 6.66317 -0.959219 0 0
M  V30 4 C 6.66317 0.00189411 0 0
M  V30 5 C 5.83082 0.482451 0 0
M  V30 6 C 5.83082 1.44356 0 0
M  V30 7 C 6.66317 1.92412 0 0
M  V30 8 C 4.99847 1.92412 0 0
M  V30 9 C 4.99791 2.88523 0 0
M  V30 10 C 4.16522 3.36599 0 0
M  V30 11 C 3.33257 1.9238 0 0
M  V30 12 C 4.16526 1.44304 0 0
M  V30 13 C 4.16524 0.480921 0 0
M  V30 14 C 3.33203 -0.000154764 0 0
M  V30 15 C 2.49934 0.480601 0 0
M  V30 16 C 2.49935 1.44272 0 0
M  V30 17 C 1.66615 1.92377 0 0
M  V30 18 C 0.83294 1.44269 0 0
M  V30 19 C 0.832923 0.480571 0 0
M  V30 20 C 1.66612 -0.000475638 0 0
M  V30 21 C 1.6664 -0.962094 0 0
M  V30 22 C 0.833472 -1.44267 0 0
M  V30 23 C 0.00027461 -0.961618 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 C -0.854569 0.493386 0 0
M  V30 26 C -0.85471 -0.493141 0 0
M  V30 27 O -0.832648 -1.44219 0 0
M  V30 28 C -1.54709 -0.798537 0 0
M  V30 29 C -2.46172 -1.09543 0 0
M  V30 30 C -3.17616 -0.45178 0 0
M  V30 31 C -2.97596 0.488767 0 0
M  V30 32 C -2.06132 0.785662 0 0
M  V30 33 O -1.34689 0.14201 0 0
M  V30 34 C -1.86112 1.72621 0 0
M  V30 35 O -2.57556 2.36986 0 0
M  V30 36 O -3.6904 1.13242 0 0
M  V30 37 O -4.0908 -0.748675 0 0
M  V30 38 O -2.66192 -2.03598 0 0
M  V30 39 C 2.5141 -0.490059 0 0
M  V30 40 C 2.49939 3.40106 0 0
M  V30 41 O 5.01323 -0.00866187 0 0
M  V30 42 C 2.48458 2.41338 0 0
M  V30 43 C 7.49552 -2.40089 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 43
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 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 42
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 41
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 40
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 19 24
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 20 39
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 1 23 27
M  V30 34 1 24 25
M  V30 35 1 24 26
M  V30 36 1 27 28
M  V30 37 1 28 33
M  V30 38 1 28 29
M  V30 39 1 29 30
M  V30 40 1 29 38
M  V30 41 1 30 31
M  V30 42 1 30 37
M  V30 43 1 31 32
M  V30 44 1 31 36
M  V30 45 1 32 33
M  V30 46 1 32 34
M  V30 47 1 34 35
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
没药	Myrrh	Resi myrrhae;Myrrha
人参	Ginseng	Radix Ginseng
人参叶	Ginseng Leaf	Folium Ginseng

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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