CAS号:599-07-5-苜蓿酸 - Medicagenic acid-科华智慧

1. 主信息

英文名:	Medicagenic acid
中文名:	苜蓿酸
CAS编号:	599-07-5
化学分子式：	C₃₀H₄₆O₆
化学分子量：	502.7 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1)C)C(=O)O)C
来源：	-
结构类型：	-
其它名称或标识：	medicagenic acid

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	10mg	HPLC≥98%	608	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1008	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 82 86 0 1 0 0 0 0 0999 V2000 6.6454 -1.3465 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1638 -2.1519 1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7389 0.4962 -2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 2.6278 1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 2.0217 -1.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 0.9368 2.4055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 0.8880 0.2990 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9733 -0.5337 0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5321 -0.5815 0.7818 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1607 0.7033 -0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2513 0.3839 -0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2160 1.8421 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -0.4194 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 1.8168 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 -0.4817 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8112 0.2978 -0.2666 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0954 -1.4834 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 2.0346 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 -2.0354 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 0.8921 -0.0184 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0928 1.5338 1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 1.9127 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 -1.3679 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 -0.2288 2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2291 -1.1771 -0.5131 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5778 -2.1976 0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9996 0.3148 -1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 -1.4211 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 0.7543 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4482 -1.7713 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 -0.6085 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 0.9521 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 1.0497 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 1.4578 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6468 -3.0341 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9706 -2.0762 -2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 -0.9560 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 0.0325 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 2.8739 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 1.5819 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 2.4904 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 2.2380 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 -0.9701 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -1.3169 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -2.5208 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 2.7952 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 2.4395 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -2.3944 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.7023 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 1.5423 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 2.5878 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 1.0289 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 2.9071 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 1.6347 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -2.1370 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -0.6510 2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 0.8430 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.6178 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -1.4876 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -3.2073 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 0.0903 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 1.1314 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -0.5720 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 -0.9366 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 -2.3425 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5829 0.8711 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3250 1.5341 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3294 -0.7282 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2932 -0.6246 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6189 0.9878 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 1.9864 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 0.4171 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 -2.8925 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7087 -3.2935 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -3.8954 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0237 -2.3789 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8914 -1.1997 -3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4004 -2.8893 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8459 -2.2718 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 -2.2391 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 0.9696 -3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2241 3.0100 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 79 1 0 0 0 0 2 26 1 0 0 0 0 2 80 1 0 0 0 0 3 33 1 0 0 0 0 3 81 1 0 0 0 0 4 34 1 0 0 0 0 4 82 1 0 0 0 0 5 33 2 0 0 0 0 6 34 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 15 43 1 0 0 0 0 16 25 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 20 34 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

4.2 InChl

InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1

4.3 InChlKey

IDGXIXSKISLYAC-WNTKNEGGSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1)C)C(=O)O)C

4.5 lsomeric SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.155043 1.17767 0 0
M  V30 2 C 0.844903 0.487805 0 0
M  V30 3 C 1.68981 -6.49887e-16 0 0
M  V30 4 C 1.68981 -0.97561 0 0
M  V30 5 C 0.844903 -1.46341 0 0
M  V30 6 C 0.844903 -2.43902 0 0
M  V30 7 C -8.66516e-16 -2.92683 0 0
M  V30 8 C -0.844903 -2.43902 0 0
M  V30 9 C -0.844903 -1.46341 0 0
M  V30 10 C -1.68981 -0.97561 0 0
M  V30 11 C -2.53471 -1.46341 0 0
M  V30 12 C -2.53471 -2.43902 0 0
M  V30 13 C -1.68981 -2.92683 0 0
M  V30 14 C -1.68981 -3.90244 0 0
M  V30 15 C -2.53471 -4.39024 0 0
M  V30 16 C -3.37961 -3.90244 0 0
M  V30 17 C -3.37961 -2.92683 0 0
M  V30 18 C -4.22451 -2.43902 0 0
M  V30 19 C -5.06942 -2.92683 0 0
M  V30 20 C -5.06942 -3.90244 0 0
M  V30 21 C -4.22451 -4.39024 0 0
M  V30 22 C -4.71232 -5.23515 0 0
M  V30 23 C -3.73671 -5.23515 0 0
M  V30 24 O -4.22451 -6.08005 0 0
M  V30 25 O -2.7611 -5.23515 0 0
M  V30 26 O -5.91432 -4.39024 0 0
M  V30 27 O -5.91432 -2.43902 0 0
M  V30 28 C -3.37961 -1.95122 0 0
M  V30 29 C -8.66516e-16 -3.90244 0 0
M  V30 30 C -2.16629e-16 -0.97561 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 C -0.844903 -3.41463 0 0
M  V30 33 C 1.68981 -1.95122 0 0
M  V30 34 O 1.68981 -2.92683 0 0
M  V30 35 O 2.53471 -1.46341 0 0
M  V30 36 C 1.74625 0.861155 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 31
M  V30 3 1 2 3
M  V30 4 1 2 36
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 30
M  V30 8 1 5 6
M  V30 9 1 5 33
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 32
M  V30 15 2 9 10
M  V30 16 1 9 30
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 29
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 28
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 19 27
M  V30 32 1 20 21
M  V30 33 1 20 26
M  V30 34 1 21 22
M  V30 35 1 21 23
M  V30 36 2 23 24
M  V30 37 1 23 25
M  V30 38 1 30 31
M  V30 39 2 33 34
M  V30 40 1 33 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