CAS号:88930-15-8-罗汉果醇 - Mogrol-科华智慧

1. 主信息

英文名:	Mogrol
中文名:	罗汉果醇
CAS编号:	88930-15-8
化学分子式：	C₃₀H₅₂O₄
化学分子量：	476.7 g/mol
SMILES：	CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(C3(C2CC=C4C3CCC(C4(C)C)O)C)O)C)C
来源：	-
结构类型：	三萜类
其它名称或标识：	(3S,8S,9R,10R,11R,13R,14S,17R)-17-((2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)henanthrene-3,11-diol mogrol

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	-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 86 89 0 1 0 0 0 0 0999 V2000 2.1269 -1.5894 -2.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 3.5612 -1.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1785 0.4159 1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8806 2.4078 -1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -1.0114 1.0813 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5182 -1.7926 -0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7369 -1.5672 1.1525 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5215 -1.5206 -0.2311 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9552 -1.2614 0.2007 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1212 -1.4849 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 -1.2917 2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 -1.9709 -1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1721 -0.0943 -0.5038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0716 -1.2344 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -0.9989 2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 0.5419 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 -3.3484 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0971 -2.0259 -0.4599 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5953 0.6917 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6553 -2.5891 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -0.1232 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 0.2349 1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 2.0342 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 1.2708 -1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 2.3968 -1.0029 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4500 -1.3950 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -2.0640 -1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 3.1732 1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 1.9360 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5594 0.0954 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9375 0.6733 -0.0709 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0968 2.1912 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0569 3.0437 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5067 2.6954 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -2.6243 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 -0.2354 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -0.4189 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -1.9768 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -0.5683 3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 -2.2824 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -3.0671 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 0.5017 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 -2.0838 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 -0.3196 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -1.7570 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -0.7987 3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 1.0301 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 0.8845 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 0.9722 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 -3.6625 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 -3.8446 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 -3.7935 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -3.0616 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 -3.5635 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 -2.7462 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 -2.3117 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 -0.7355 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -0.5752 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 0.7954 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 1.3111 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 1.4437 -2.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 2.6293 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2535 -1.9429 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -1.5386 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 -2.2110 -2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -2.8654 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -1.1086 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 -2.2907 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 3.0272 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 4.1430 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 3.2464 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 1.1311 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3322 2.8693 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 1.7394 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8050 0.6476 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3627 0.2486 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 3.7483 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6984 0.1275 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 0.7583 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 2.9114 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 2.8278 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2141 4.1087 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6258 3.7473 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2564 2.1353 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7386 2.5992 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9835 3.3580 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 65 1 0 0 0 0 2 25 1 0 0 0 0 2 77 1 0 0 0 0 3 31 1 0 0 0 0 3 79 1 0 0 0 0 4 32 1 0 0 0 0 4 86 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 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 23 25 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 32 1 0 0 0 0 31 78 1 0 0 0 0 32 33 1 0 0 0 0 32 34 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

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C30H52O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,31-34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1

4.3 InChlKey

JLYBBRAAICDTIS-AYEHCKLZSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.38517 -4.88037 0 0
M  V30 2 C 4.23 -4.39229 0 0
M  V30 3 C 5.07512 -4.87989 0 0
M  V30 4 C 5.07539 -5.85558 0 0
M  V30 5 C 5.92051 -6.34318 0 0
M  V30 6 C 5.92078 -7.31887 0 0
M  V30 7 C 6.40887 -8.16371 0 0
M  V30 8 C 6.89647 -7.3186 0 0
M  V30 9 O 5.07595 -7.80696 0 0
M  V30 10 O 6.76534 -5.8551 0 0
M  V30 11 C 4.22973 -3.4166 0 0
M  V30 12 C 5.07427 -2.92801 0 0
M  V30 13 C 5.07399 -1.95192 0 0
M  V30 14 C 3.38344 -1.9524 0 0
M  V30 15 C 3.38372 -2.9285 0 0
M  V30 16 C 2.53799 -3.41708 0 0
M  V30 17 C 1.69198 -2.92898 0 0
M  V30 18 C 1.6917 -1.95289 0 0
M  V30 19 C 2.53743 -1.4643 0 0
M  V30 20 C 2.53715 -0.487618 0 0
M  V30 21 C 1.69114 0.000482941 0 0
M  V30 22 C 0.845416 -0.488101 0 0
M  V30 23 C 0.845695 -1.46479 0 0
M  V30 24 C 0.000557825 -1.95337 0 0
M  V30 25 C -0.844858 -1.46527 0 0
M  V30 26 C -0.845137 -0.488584 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 C -0.00028557 1 0 0
M  V30 29 C -0.866025 0.5 0 0
M  V30 30 O -1.71116 0.0114161 0 0
M  V30 31 C 0.825811 -2.45312 0 0
M  V30 32 O 0.82609 -3.42921 0 0
M  V30 33 C 3.384 -3.9285 0 0
M  V30 34 C 3.38315 -0.952404 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 34
M  V30 18 1 15 16
M  V30 19 1 15 33
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 17 32
M  V30 23 1 18 23
M  V30 24 1 18 19
M  V30 25 1 18 31
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 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
罗汉果	Grosvenor Momordica Fruit	Fructus Momordicae

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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