CAS号:166040-90-0-异人参皂苷Rh3 - Isoginsenoside Rh3-科华智慧

1. 主信息

英文名:	Isoginsenoside Rh3
中文名:	异人参皂苷Rh3
CAS编号:	166040-90-0
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：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	2240	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 103107 0 1 0 0 0 0 0999 V2000 -3.4994 -2.2018 1.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 1.0138 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -1.0880 0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 2.1494 0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6142 0.2083 0.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0632 -2.2382 -0.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 -3.5265 -0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 1.1075 -0.6304 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8753 0.2549 -1.3436 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7840 0.0940 0.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5637 0.7042 0.7502 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6622 -0.5389 -0.2661 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3108 1.4226 -0.4404 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8675 1.8794 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -0.7991 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7701 -1.5347 0.4708 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4185 2.4950 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 1.0324 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 1.8767 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -1.0740 -1.0059 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4732 -0.4643 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 0.0224 -2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3437 2.1724 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 -0.6807 -2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.6493 0.3845 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2946 1.6240 1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -0.0536 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 2.3218 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 3.0813 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0808 -1.3434 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5775 -2.7645 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6845 -0.4406 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 0.3176 0.0793 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8657 -0.6432 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2663 0.7687 0.5985 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3978 -0.0400 -0.0363 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7008 -1.8461 -0.4821 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1104 -1.5401 0.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9445 0.3678 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -3.3210 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0467 0.2248 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4160 -1.0079 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0289 1.3582 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -0.6114 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0344 0.1579 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4234 0.6435 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 2.6684 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 1.2147 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 -1.5605 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 -0.2139 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 -2.3038 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 2.9581 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 3.3114 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 1.4342 -2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3812 1.8707 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 -1.9947 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -0.9245 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -1.2517 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1668 0.5356 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2575 -0.4285 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 1.7368 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 2.8307 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 2.8542 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -1.3218 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -0.0989 -3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -1.3561 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 -0.0811 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1987 2.6752 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 1.3400 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 1.5834 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 0.5717 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 -0.9518 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5318 2.5330 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 3.2427 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 1.5462 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 3.4683 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 2.8313 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 3.9094 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 -2.8321 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0756 -2.9496 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2631 -3.0496 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7320 -3.4580 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2782 0.5706 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 0.5738 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5268 -0.5049 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2883 -1.6475 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3052 0.6917 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5748 0.2787 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6037 -1.5915 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2270 -1.8924 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7895 1.3259 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 2.2408 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 -3.6097 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -3.9635 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4828 -0.0488 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9586 -1.9427 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3549 -1.4247 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6574 -1.7924 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5491 -0.7619 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1133 1.6631 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0177 1.0465 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7335 2.2396 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 -4.4693 -0.6795 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-[(2E)-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-DNQFHFKUSA-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

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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