CAS号:105870-59-5-11-羰基熊果酸 - Obtusilin-科华智慧

1. 主信息

英文名:	Obtusilin
中文名:	11-羰基熊果酸
CAS编号:	105870-59-5
化学分子式：	C₃₀H₄₆O₄
化学分子量：	470.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
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)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 80 84 0 1 0 0 0 0 0999 V2000 -6.1928 0.0270 1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 0.9701 2.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -2.0197 1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 -2.3656 1.4992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -0.5681 -0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9604 0.1547 0.5613 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4127 0.4248 0.3043 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8241 0.0724 -0.9826 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6558 -0.0548 -0.8299 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4916 -0.7812 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 0.4364 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 -1.1448 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 -0.1790 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 0.4022 0.3656 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6228 -0.9970 -0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7304 -0.8817 -1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 1.4302 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -1.7774 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 0.6985 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 -1.9639 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 0.7486 0.2914 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7956 1.5877 -0.3575 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1818 -1.0466 1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 1.8989 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6714 1.3687 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 0.7043 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 -0.8958 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 1.5471 -0.1562 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9010 0.1213 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7353 -1.6296 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7670 0.3217 -2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -1.8665 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 2.9499 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0577 2.3074 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 1.3954 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 0.8802 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -1.5627 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.1273 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 -1.2467 -2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 -2.1275 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 0.5277 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 -0.2955 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 -1.5063 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 2.2857 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 1.2595 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -2.5176 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 -2.3863 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 -1.9321 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -2.4330 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 -2.6717 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 1.1671 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 1.5060 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 -2.0019 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 -1.1313 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1171 -0.9678 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4069 2.5472 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 2.5228 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 1.1674 -2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 2.1477 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 1.8232 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 0.9306 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 -0.5937 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -1.8684 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 2.0581 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0057 -0.1380 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 0.0682 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -2.1022 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4266 -2.2597 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8312 -1.6580 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 -0.2825 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 1.3626 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8617 0.2714 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 3.0800 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 3.7775 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 3.0595 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 1.8403 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 3.3493 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 2.3179 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5891 0.6553 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 -2.5798 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 79 1 0 0 0 0 2 19 2 0 0 0 0 3 32 1 0 0 0 0 3 80 1 0 0 0 0 4 32 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 13 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 26 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 17 45 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 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 28 1 0 0 0 0 22 33 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 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 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C30H46O4/c1-17-8-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)16-20(31)24-27(5)11-10-22(32)26(3,4)21(27)9-12-29(24,28)7/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21+,22+,23+,24-,27+,28-,29-,30+/m1/s1

4.3 InChlKey

MDQJVSLVPQYJLP-HUWCOUCRSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.68764 2.16351e-16 0 0
M  V30 2 C 0.84382 -0.487179 0 0
M  V30 3 C 0.84382 -1.46154 0 0
M  V30 4 C 1.62263e-15 -1.94872 0 0
M  V30 5 C -0.84382 -1.46154 0 0
M  V30 6 C -1.68764 -1.94872 0 0
M  V30 7 C -2.53146 -1.46154 0 0
M  V30 8 C -2.53146 -0.487179 0 0
M  V30 9 C -1.68764 -1.29811e-15 0 0
M  V30 10 C -1.68764 0.974359 0 0
M  V30 11 C -2.53146 1.46154 0 0
M  V30 12 O -2.53146 2.4359 0 0
M  V30 13 C -3.37528 0.974359 0 0
M  V30 14 C -3.37528 -2.37986e-15 0 0
M  V30 15 C -4.2191 -0.487179 0 0
M  V30 16 C -5.06292 -3.02892e-15 0 0
M  V30 17 C -5.06292 0.974359 0 0
M  V30 18 C -4.2191 1.46154 0 0
M  V30 19 C -4.2191 2.4359 0 0
M  V30 20 C -5.06292 2.92308 0 0
M  V30 21 C -5.90674 2.4359 0 0
M  V30 22 C -5.90674 1.46154 0 0
M  V30 23 C -6.8811 1.46154 0 0
M  V30 24 C -6.39392 0.617719 0 0
M  V30 25 O -6.75056 2.92308 0 0
M  V30 26 C -3.37528 1.94872 0 0
M  V30 27 C -3.37528 -1.94872 0 0
M  V30 28 C -0.84382 -0.487179 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 C -1.08176e-15 0.974359 0 0
M  V30 31 C -3.37528 -0.974359 0 0
M  V30 32 C -0.84382 -2.4359 0 0
M  V30 33 O -1.68764 -2.92308 0 0
M  V30 34 O 1.73081e-15 -2.92308 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 29
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 28
M  V30 7 1 5 6
M  V30 8 1 5 32
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 14
M  V30 12 1 8 9
M  V30 13 1 8 31
M  V30 14 2 9 10
M  V30 15 1 9 28
M  V30 16 1 10 11
M  V30 17 2 11 12
M  V30 18 1 11 13
M  V30 19 1 13 18
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 14 27
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 22
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 1 18 26
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 25
M  V30 33 1 22 23
M  V30 34 1 22 24
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 2 32 33
M  V30 38 1 32 34
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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