CAS号:77035-42-8-去氢齿孔酸乙酰酯 - Dehydroeburicoic acid monoacetate-科华智慧

1. 主信息

英文名:	Dehydroeburicoic acid monoacetate
中文名:	去氢齿孔酸乙酰酯
CAS编号:	77035-42-8
化学分子式：	C₃₃H₅₀O₄
化学分子量：	510.7 g/mol
SMILES：	CC(C)C(=C)CCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1920	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 87 90 0 1 0 0 0 0 0999 V2000 -7.0587 0.2314 0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 2.4563 1.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 2.9465 -1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5833 1.8771 -0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 0.1511 -0.4044 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6820 -0.8681 -1.2018 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9072 0.0606 -1.1626 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7088 0.1293 0.6276 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5004 -1.0357 -0.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6435 -2.0736 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -1.0177 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 -1.4512 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 0.2340 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 1.5229 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 -1.1643 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 1.4449 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 -2.3635 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 0.6384 -0.4644 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7764 -0.2574 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -0.4520 -2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 1.3917 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -2.2012 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7040 0.2340 0.0972 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9787 1.3332 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -0.1052 2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6993 -2.1184 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3427 -1.7746 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4056 0.3730 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 2.1267 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7126 0.8634 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8920 1.1075 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0034 0.2931 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2033 -1.2166 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2731 0.9944 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0854 1.1231 1.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7468 -1.8470 2.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.5861 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 0.5855 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 -0.7731 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -2.7563 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -2.6694 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7467 -1.9540 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 -1.6042 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 2.2155 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 1.9923 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 2.2560 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 1.7641 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -3.1215 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 -2.7626 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 0.1595 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -1.1613 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 -0.4549 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 0.5343 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 0.4736 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 -1.2317 -3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -0.3162 -3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 2.3100 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 -3.1012 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6687 0.4851 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0725 1.1768 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 2.2991 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 -0.0879 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -1.0543 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 0.6848 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7906 -2.1208 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 -1.8122 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3675 -3.1538 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4110 -2.0034 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 -2.7164 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1011 -1.1048 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 -0.6915 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 0.8759 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5470 0.6061 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6976 1.9605 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 3.4147 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 -1.6977 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6543 -0.0186 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9364 1.6965 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2559 1.2453 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 2.1929 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 0.7645 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3816 -1.5454 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 -2.9401 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -1.5678 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.2225 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7999 -2.6733 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3305 -1.1585 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 31 1 0 0 0 0 2 29 1 0 0 0 0 2 75 1 0 0 0 0 3 29 2 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 22 2 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 23 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 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 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 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 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 30 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 30 32 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

4.2 InChl

InChI=1S/C33H50O4/c1-20(2)21(3)10-11-23(29(35)36)24-14-18-33(9)26-12-13-27-30(5,6)28(37-22(4)34)16-17-31(27,7)25(26)15-19-32(24,33)8/h12,15,20,23-24,27-28H,3,10-11,13-14,16-19H2,1-2,4-9H3,(H,35,36)/t23-,24-,27+,28+,31-,32-,33+/m1/s1

4.3 InChlKey

AYHCPTDPDUADTK-DLCVLMBDSA-N

4.4 Canonical SMILES

CC(C)C(=C)CCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O

4.5 lsomeric SMILES

CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.818493 -6.95092 0 0
M  V30 2 C 1.3077 -6.10304 0 0
M  V30 3 C 0.818009 -5.25543 0 0
M  V30 4 C 2.28659 -6.10276 0 0
M  V30 5 C 2.77628 -6.95036 0 0
M  V30 6 C 2.77579 -5.25487 0 0
M  V30 7 C 3.75469 -5.25459 0 0
M  V30 8 C 4.24389 -4.40671 0 0
M  V30 9 C 4.24361 -3.42781 0 0
M  V30 10 C 5.09093 -2.93763 0 0
M  V30 11 C 5.09065 -1.95833 0 0
M  V30 12 C 3.39455 -1.95881 0 0
M  V30 13 C 3.39483 -2.93811 0 0
M  V30 14 C 2.54632 -3.4283 0 0
M  V30 15 C 1.69754 -2.9386 0 0
M  V30 16 C 1.69726 -1.9593 0 0
M  V30 17 C 2.54576 -1.46911 0 0
M  V30 18 C 2.54548 -0.489219 0 0
M  V30 19 C 1.6967 0.000484526 0 0
M  V30 20 C 0.848191 -0.489703 0 0
M  V30 21 C 0.848471 -1.46959 0 0
M  V30 22 C 0.000559656 -1.95978 0 0
M  V30 23 C -0.847632 -1.47008 0 0
M  V30 24 C -0.847911 -0.490188 0 0
M  V30 25 C -0 -0 0 0
M  V30 26 C -0.000286283 1.0025 0 0
M  V30 27 C -0.868187 0.501248 0 0
M  V30 28 O -1.6961 -0.000484357 0 0
M  V30 29 C -2.62757 -0.303138 0 0
M  V30 30 O -3.35542 0.352213 0 0
M  V30 31 C -2.8312 -1.26114 0 0
M  V30 32 C 0.848757 -2.46959 0 0
M  V30 33 C 3.39511 -3.93811 0 0
M  V30 34 C 3.39426 -0.958813 0 0
M  V30 35 C 5.22278 -4.40643 0 0
M  V30 36 O 5.71199 -3.55854 0 0
M  V30 37 O 5.71247 -5.25403 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 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 35
M  V30 10 1 9 13
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 17
M  V30 15 1 12 13
M  V30 16 1 12 34
M  V30 17 1 13 14
M  V30 18 1 13 33
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 16 21
M  V30 22 1 16 17
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 20 25
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 21 32
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 24 28
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 28 29
M  V30 37 2 29 30
M  V30 38 1 29 31
M  V30 39 2 35 36
M  V30 40 1 35 37
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