CAS号:88901-39-7-罗汉果皂苷IE1 - Mogroside I E1-科华智慧

1. 主信息

英文名:	Mogroside I E1
中文名:	罗汉果皂苷IE1
CAS编号:	88901-39-7
化学分子式：	C₃₆H₆₂O₉
化学分子量：	638.9 g/mol
SMILES：	CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(C3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C
来源：	罗汉果
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	20mg	HPLC≥98%	1280	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 107111 0 1 0 0 0 0 0999 V2000 0.3377 -1.7356 -2.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 0.2933 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5256 -1.1552 0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1400 -1.1452 2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6005 0.5254 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4586 2.4898 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1314 1.9036 -0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1371 -0.5873 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3045 -3.6901 0.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 1.1483 0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9569 0.3355 -0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7787 1.6699 -0.6814 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0032 0.5312 -1.4665 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1428 0.1000 0.2442 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2252 -0.9105 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 2.2204 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 -0.5292 -2.0894 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1155 -0.1749 -0.5621 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2703 1.4648 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 2.6178 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 0.3706 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 1.1179 -1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 -0.3662 -0.3629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7101 0.6797 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 1.2313 -2.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 -0.7626 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.9437 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -0.0120 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -1.5651 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8504 -0.7002 0.6022 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6696 -0.0846 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 -1.8647 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 -1.0702 2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 0.9475 2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9981 -0.6099 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1868 -0.2703 0.9001 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0505 0.1329 0.4387 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5780 -0.3869 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8837 1.2306 -0.2226 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3747 1.0426 0.0581 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8717 -1.3897 0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7161 0.0199 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8514 -1.7772 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 -0.3966 -0.2150 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2181 -2.8326 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 2.3259 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 -0.6514 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 -1.5832 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 -1.5124 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 2.6835 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 3.0327 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 -0.1179 -3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 -1.0276 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 2.0969 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 1.3172 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 3.3182 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 3.2407 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9346 -0.5449 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 0.9964 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 0.0740 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 1.9423 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 1.5525 -2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 0.4497 -2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6759 0.1580 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 1.8295 -3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 1.9037 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 0.5057 -3.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -1.4206 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 0.0411 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 2.5483 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 -1.9389 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -2.4409 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 -1.3656 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 0.9909 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4853 -0.5327 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -2.3065 -2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 -2.1411 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2706 -2.1997 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 -2.4588 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 -0.6047 2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 -1.5746 3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 -1.8487 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 1.3624 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 1.7878 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2507 0.4182 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1452 -0.1762 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9559 -1.6986 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0739 0.7589 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0915 0.2330 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 1.2557 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3553 -0.9133 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6199 1.3373 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9200 -1.2875 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5668 1.0414 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7902 -0.6517 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6803 0.0181 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1306 -2.0320 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8385 -1.8153 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8169 -2.5519 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8332 -0.5763 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4730 0.4651 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6093 2.4851 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1186 -3.0049 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2333 -3.0911 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9210 1.6778 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1263 -0.4436 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5399 -4.6017 0.5355 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 37 1 0 0 0 0 3 37 1 0 0 0 0 3 41 1 0 0 0 0 4 36 1 0 0 0 0 4 91 1 0 0 0 0 5 38 1 0 0 0 0 5101 1 0 0 0 0 6 39 1 0 0 0 0 6102 1 0 0 0 0 7 40 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 38 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 42 1 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 39 90 1 0 0 0 0 40 44 1 0 0 0 0 40 92 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 44100 1 0 0 0 0 45103 1 0 0 0 0 45104 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,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

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

LLZGAVAIPZROOJ-FDWAMWGASA-N

4.4 Canonical SMILES

CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(C3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C

4.5 lsomeric SMILES

C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)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 45 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.45145 0.624781 0 0
M  V30 2 C 5.96023 1.4756 0 0
M  V30 3 C 6.45145 2.32642 0 0
M  V30 4 C 7.4339 2.32642 0 0
M  V30 5 C 7.92512 3.17724 0 0
M  V30 6 C 8.90756 3.17724 0 0
M  V30 7 C 9.75838 3.66847 0 0
M  V30 8 C 8.90756 4.15969 0 0
M  V30 9 O 9.39878 2.32642 0 0
M  V30 10 O 7.4339 4.02807 0 0
M  V30 11 C 5.10941 1.96682 0 0
M  V30 12 C 5.10883 2.94927 0 0
M  V30 13 C 4.25766 3.44069 0 0
M  V30 14 C 3.40653 1.9665 0 0
M  V30 15 C 4.2577 1.47507 0 0
M  V30 16 C 4.25768 0.491595 0 0
M  V30 17 C 3.40598 -0.000158199 0 0
M  V30 18 C 2.5548 0.491267 0 0
M  V30 19 C 2.55482 1.47474 0 0
M  V30 20 C 1.70313 1.96647 0 0
M  V30 21 C 0.851426 1.47471 0 0
M  V30 22 C 0.851409 0.491237 0 0
M  V30 23 C 1.7031 -0.000486194 0 0
M  V30 24 C 1.70338 -0.983446 0 0
M  V30 25 C 0.85197 -1.47468 0 0
M  V30 26 C 0.000280704 -0.98296 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 C -0.87202 0.503461 0 0
M  V30 29 C -0.872164 -0.503212 0 0
M  V30 30 O -0.851128 -1.4742 0 0
M  V30 31 C -1.58142 -0.81626 0 0
M  V30 32 C -2.51636 -1.11974 0 0
M  V30 33 C -3.24665 -0.461807 0 0
M  V30 34 C -3.04201 0.499615 0 0
M  V30 35 C -2.10707 0.803099 0 0
M  V30 36 O -1.37678 0.145162 0 0
M  V30 37 C -1.90243 1.76452 0 0
M  V30 38 O -2.63272 2.42246 0 0
M  V30 39 O -3.7723 1.15755 0 0
M  V30 40 O -4.18159 -0.765291 0 0
M  V30 41 O -2.721 -2.08117 0 0
M  V30 42 C 2.55479 -0.508733 0 0
M  V30 43 O 3.40596 -1.00016 0 0
M  V30 44 C 5.12373 0.975071 0 0
M  V30 45 C 2.5405 2.4665 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 11
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 11 15
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 1 14 19
M  V30 16 1 14 15
M  V30 17 1 14 45
M  V30 18 1 15 16
M  V30 19 1 15 44
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 17 43
M  V30 23 1 18 23
M  V30 24 1 18 19
M  V30 25 1 18 42
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 2 21 22
M  V30 29 1 22 27
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 25 26
M  V30 34 1 26 27
M  V30 35 1 26 30
M  V30 36 1 27 28
M  V30 37 1 27 29
M  V30 38 1 30 31
M  V30 39 1 31 36
M  V30 40 1 31 32
M  V30 41 1 32 33
M  V30 42 1 32 41
M  V30 43 1 33 34
M  V30 44 1 33 40
M  V30 45 1 34 35
M  V30 46 1 34 39
M  V30 47 1 35 36
M  V30 48 1 35 37
M  V30 49 1 37 38
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