CAS号:1343402-73-2-3α-羟基罗汉果醇 - 3Alpha-Hydroxymogrol-科华智慧

1. 主信息

英文名:	3Alpha-Hydroxymogrol
中文名:	3α-羟基罗汉果醇
CAS编号:	1343402-73-2
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：	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	1mg	98%	2288	2-8℃	现货	-
科华智慧	5mg	98%	6856	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 86 89 0 1 0 0 0 0 0999 V2000 2.1377 2.8039 1.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 -0.9332 2.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6539 -1.7457 1.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0571 0.7132 -0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -0.4265 -1.0190 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4232 0.6407 -0.4607 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7941 0.3112 -1.6861 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5417 1.3352 -0.7294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6177 -0.2565 -0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2712 1.4126 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -1.2095 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 2.1735 0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6310 0.6180 0.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7052 -1.2713 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 -0.6073 -2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -1.4751 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 1.6771 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 0.4333 0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2473 -0.6762 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 2.3659 -1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 1.5506 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -1.1603 -1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 -1.3989 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 0.8962 1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 -0.3811 1.0379 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1494 -0.5288 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 1.0723 1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 -2.0248 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 -2.5742 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4923 0.1339 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6717 -0.8379 0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0646 -0.1639 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1915 -1.1774 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3793 0.7110 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 0.8927 -2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 -0.8164 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 0.7718 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 2.1794 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -0.6887 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -2.2157 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 3.0014 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 0.3455 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 -1.0271 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 -2.2814 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -0.0626 -3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -1.4396 -2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -1.0296 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -2.2144 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -2.0713 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 1.2270 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 2.1875 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 2.4746 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1452 1.2270 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 3.2156 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 1.9110 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 2.7863 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 2.4831 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 1.8286 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -2.0597 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5415 1.5971 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 0.6945 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9935 -0.1168 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 -1.3870 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 -0.9225 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 3.3664 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 0.3102 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 1.7558 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8119 1.6847 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 -1.2759 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 -2.7195 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -2.5929 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 -3.3728 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -2.2353 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7497 -3.0298 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 0.4768 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 1.0067 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8668 -0.2741 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 -1.4227 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 -2.3041 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0117 -1.7633 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2877 -1.8673 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1543 -0.6736 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6652 1.5361 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3662 1.1785 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3699 0.1312 2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9302 1.1369 -0.9740 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

(3R,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-HYBNOKSXSA-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

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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