CAS号:88901-46-6-罗汉果苷IA1 - Mogroside I A1-科华智慧

1. 主信息

英文名:	Mogroside I A1
中文名:	罗汉果苷IA1
CAS编号:	88901-46-6
化学分子式：	C₃₆H₆₂O₉
化学分子量：	638.9 g/mol
SMILES：	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CC(C4(C3CC=C5C4CCC(C5(C)C)O)C)O)C)C
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1440	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	4320	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 107111 0 1 0 0 0 0 0999 V2000 -4.8112 -0.9814 2.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8943 0.5795 -1.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 0.6361 -0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 3.7020 1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 0.5494 0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 -1.9066 -1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1881 -2.4223 -2.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0030 -1.9208 -0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9193 1.5690 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3322 -0.7511 -0.4652 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6738 -1.1625 0.9002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6468 -1.5768 -0.6691 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6952 -1.4379 0.5168 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3158 -0.4218 0.8170 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6153 -0.7425 2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -1.0657 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 -1.4760 1.9299 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6158 -0.1409 0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1071 -0.6408 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 -1.3929 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 0.7814 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -2.6934 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 -0.8352 1.8050 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8396 0.3648 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 -2.7155 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0097 -0.2863 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2784 -0.2563 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7027 1.6447 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8084 1.0153 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0251 1.4993 -0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1835 -0.4375 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -0.2131 3.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0681 1.9921 -2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 2.8514 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 1.0689 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 1.4377 0.6507 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9775 2.9315 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4339 3.2478 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 3.4226 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -0.2269 -0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5195 -1.0497 -1.4352 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7795 -1.8955 -1.2506 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4774 -0.2585 0.5308 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9308 -1.0587 -0.6926 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5752 0.6730 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -2.6253 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 0.6518 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 0.3413 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -0.9832 3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -0.5351 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -2.1355 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 -2.5271 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 0.6622 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -1.4379 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 0.2708 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 -2.3072 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 -1.2641 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 1.1914 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 1.0124 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 1.3787 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -3.0489 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -3.3263 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 -2.9265 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -1.9204 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9809 -3.6257 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2304 -2.7295 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 -2.8012 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9233 -0.6009 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6009 -1.0584 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4581 0.0933 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7778 0.8349 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2945 1.7788 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5502 2.4623 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 -0.7307 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -1.0173 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -1.1055 3.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -0.7713 3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 -0.2506 3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 0.8328 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1796 2.2524 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5753 1.1631 -3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7399 2.8582 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6281 2.7521 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9612 2.9807 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4682 3.7809 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 1.6393 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 1.3747 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7273 0.5463 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 1.2093 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 2.9933 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 2.7376 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5662 4.3247 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 3.4008 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 4.4699 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 2.8309 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 -0.8878 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7789 4.6424 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -0.3947 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 -2.7618 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2070 -0.9310 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 -0.3955 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -2.4914 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4672 0.1190 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2116 1.2664 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3525 -1.6755 -3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6826 -2.5137 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6107 2.1588 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 76 1 0 0 0 0 2 30 1 0 0 0 0 2 88 1 0 0 0 0 3 36 1 0 0 0 0 3 40 1 0 0 0 0 4 37 1 0 0 0 0 4 97 1 0 0 0 0 5 40 1 0 0 0 0 5 43 1 0 0 0 0 6 41 1 0 0 0 0 6102 1 0 0 0 0 7 42 1 0 0 0 0 7105 1 0 0 0 0 8 44 1 0 0 0 0 8106 1 0 0 0 0 9 45 1 0 0 0 0 9107 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 23 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 19 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 24 1 0 0 0 0 18 26 1 0 0 0 0 18 53 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 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 23 64 1 0 0 0 0 24 27 2 0 0 0 0 24 28 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 29 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 31 35 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 36 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 89 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 40 41 1 0 0 0 0 40 96 1 0 0 0 0 41 42 1 0 0 0 0 41 98 1 0 0 0 0 42 44 1 0 0 0 0 42 99 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43100 1 0 0 0 0 44101 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C36H62O9/c1-19(9-14-27(33(4,5)43)45-31-30(42)29(41)28(40)23(18-37)44-31)20-15-16-34(6)24-12-10-21-22(11-13-25(38)32(21,2)3)36(24,8)26(39)17-35(20,34)7/h10,19-20,22-31,37-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25+,26-,27-,28-,29+,30-,31+,34+,35-,36+/m1/s1

4.3 InChlKey

UNCMRQFSKAVFQU-QZGPORMMSA-N

4.4 Canonical SMILES

CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CC(C4(C3CC=C5C4CCC(C5(C)C)O)C)O)C)C

4.5 lsomeric SMILES

C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(C[C@H]([C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.15548 0.605375 0 0
M  V30 2 C -3.17733 0.397463 0 0
M  V30 3 C -2.5082 1.14061 0 0
M  V30 4 C -1.53005 0.932696 0 0
M  V30 5 C -0.860922 1.67584 0 0
M  V30 6 C -1.16994 2.6269 0 0
M  V30 7 C -0.962027 3.60504 0 0
M  V30 8 C -0.218883 2.93591 0 0
M  V30 9 O -2.14809 2.83481 0 0
M  V30 10 O 0.117226 1.46793 0 0
M  V30 11 C 0.786356 2.21107 0 0
M  V30 12 C 1.7645 2.00316 0 0
M  V30 13 C 2.43363 2.74631 0 0
M  V30 14 C 2.12462 3.69736 0 0
M  V30 15 C 1.14647 3.90528 0 0
M  V30 16 O 0.477339 3.16213 0 0
M  V30 17 C 0.837453 4.85633 0 0
M  V30 18 O 1.50658 5.59948 0 0
M  V30 19 O 2.79375 4.44051 0 0
M  V30 20 O 3.41178 2.5384 0 0
M  V30 21 O 2.07352 1.05211 0 0
M  V30 22 C -2.86831 -0.553594 0 0
M  V30 23 C -3.4561 -1.36261 0 0
M  V30 24 C -2.86831 -2.17163 0 0
M  V30 25 C -1.91726 -1.86261 0 0
M  V30 26 C -1.91726 -0.862611 0 0
M  V30 27 C -1.05123 -0.362611 0 0
M  V30 28 C -0.185207 -0.862611 0 0
M  V30 29 C -0.185207 -1.86261 0 0
M  V30 30 C -1.05123 -2.36261 0 0
M  V30 31 C -1.05123 -3.36261 0 0
M  V30 32 C -0.185207 -3.86261 0 0
M  V30 33 C 0.680819 -3.36261 0 0
M  V30 34 C 0.680819 -2.36261 0 0
M  V30 35 C 1.54684 -1.86261 0 0
M  V30 36 C 2.41287 -2.36261 0 0
M  V30 37 C 2.41287 -3.36261 0 0
M  V30 38 C 1.54684 -3.86261 0 0
M  V30 39 C 2.04684 -4.72864 0 0
M  V30 40 C 1.04684 -4.72864 0 0
M  V30 41 O 3.2789 -3.86261 0 0
M  V30 42 C 0.680819 -1.36261 0 0
M  V30 43 O 0.680819 -0.362611 0 0
M  V30 44 C -1.51052 0.0509348 0 0
M  V30 45 C -1.51052 -2.77616 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 22
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 10
M  V30 8 1 6 7
M  V30 9 1 6 8
M  V30 10 1 6 9
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 21
M  V30 16 1 13 14
M  V30 17 1 13 20
M  V30 18 1 14 15
M  V30 19 1 14 19
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 23 1 22 26
M  V30 24 1 22 23
M  V30 25 1 23 24
M  V30 26 1 24 25
M  V30 27 1 25 30
M  V30 28 1 25 26
M  V30 29 1 25 45
M  V30 30 1 26 27
M  V30 31 1 26 44
M  V30 32 1 27 28
M  V30 33 1 28 29
M  V30 34 1 28 43
M  V30 35 1 29 34
M  V30 36 1 29 30
M  V30 37 1 29 42
M  V30 38 1 30 31
M  V30 39 1 31 32
M  V30 40 2 32 33
M  V30 41 1 33 38
M  V30 42 1 33 34
M  V30 43 1 34 35
M  V30 44 1 35 36
M  V30 45 1 36 37
M  V30 46 1 37 38
M  V30 47 1 37 41
M  V30 48 1 38 39
M  V30 49 1 38 40
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

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