CAS号:58546-34-2-雪胆素甲 - Cucurbitacin IIa-科华智慧

1. 主信息

英文名:	Cucurbitacin IIa
中文名:	雪胆素甲
CAS编号:	58546-34-2
化学分子式：	C₃₂H₅₀O₈
化学分子量：	562.7 g/mol
SMILES：	CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O
来源：	雪胆
结构类型：	三萜类
其它名称或标识：	Cuc IIa cucurbitacin IIa

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%	448	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	240	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	144	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 90 93 0 1 0 0 0 0 0999 V2000 -2.5815 -0.1172 -1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 2.7399 1.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 3.4354 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6806 -0.5287 2.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3207 -3.0673 1.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 2.2241 -0.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0972 -2.5687 0.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9643 -2.1320 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 0.7737 -1.1758 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0593 1.7723 -0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0490 1.2549 -1.4818 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9478 1.4611 -0.2015 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5307 1.2904 -0.1723 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4072 0.8710 -2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 1.6575 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 1.0494 -1.6828 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6249 0.1225 0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1381 2.0409 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 0.4468 -2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -0.7211 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 3.2777 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 2.2140 0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9411 -0.9178 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 2.5288 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8955 0.3853 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -0.7116 -2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6166 -2.2267 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 -0.8880 1.7327 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8267 -1.8925 0.6317 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2377 2.5232 1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 1.6207 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1334 -3.1244 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -3.0697 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 0.2561 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -0.2299 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9955 -1.6181 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7549 -1.6015 2.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4288 -2.0640 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 -2.7230 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 -3.7435 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 2.2359 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 0.3409 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1837 1.7505 -2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 -0.0016 -3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 2.3408 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 0.6536 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 1.8624 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -0.3490 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 0.0860 -3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 1.1066 -3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 -1.3710 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 -0.9094 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -1.1062 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 3.6260 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3813 3.9476 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 3.4828 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 2.8636 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 3.4325 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7067 2.1546 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 1.0805 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 0.8691 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8238 -1.4441 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 -1.3256 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 -1.5035 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -0.8926 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 3.3386 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 2.8804 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 1.6371 2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 -2.5867 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.4852 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6450 -4.0139 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 -3.2728 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0391 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 -2.5715 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 3.3384 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 -0.4744 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 0.3625 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3063 -0.1554 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0846 -2.8028 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8799 -0.1613 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3680 0.4972 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3133 -0.7998 3.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 -1.5036 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 -2.5547 3.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5483 -3.1427 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1344 -1.5490 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7628 -1.8386 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 -3.8690 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -4.7043 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 -3.4033 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 65 1 0 0 0 0 2 18 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 28 1 0 0 0 0 4 78 1 0 0 0 0 5 29 1 0 0 0 0 5 79 1 0 0 0 0 6 31 2 0 0 0 0 7 36 1 0 0 0 0 7 39 1 0 0 0 0 8 39 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 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 17 23 1 0 0 0 0 17 25 1 0 0 0 0 17 48 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 34 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 36 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 40 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate

4.2 InChl

InChI=1S/C32H50O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1

4.3 InChlKey

LKYNAQSYQLFTCM-GYXNDICUSA-N

4.4 Canonical SMILES

CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.70093 -7.83032 0 0
M  V30 2 C 2.54818 -7.34083 0 0
M  V30 3 O 2.5479 -6.36235 0 0
M  V30 4 O 3.39572 -7.82984 0 0
M  V30 5 C 4.24298 -7.34035 0 0
M  V30 6 C 5.22146 -7.34007 0 0
M  V30 7 C 4.73246 -8.18761 0 0
M  V30 8 C 4.2427 -6.36186 0 0
M  V30 9 C 3.39516 -5.87286 0 0
M  V30 10 C 3.39488 -4.89437 0 0
M  V30 11 O 2.54735 -4.40537 0 0
M  V30 12 C 4.24214 -4.40489 0 0
M  V30 13 C 5.22063 -4.40461 0 0
M  V30 14 C 4.24186 -3.4264 0 0
M  V30 15 C 5.08883 -2.93641 0 0
M  V30 16 C 5.08855 -1.95752 0 0
M  V30 17 C 3.39314 -1.958 0 0
M  V30 18 C 3.39342 -2.9369 0 0
M  V30 19 C 2.54527 -3.42688 0 0
M  V30 20 C 1.69683 -2.93738 0 0
M  V30 21 O 0.830956 -3.43764 0 0
M  V30 22 C 1.69655 -1.95849 0 0
M  V30 23 C 2.54471 -1.4685 0 0
M  V30 24 C 2.54443 -0.489017 0 0
M  V30 25 C 1.696 0.000484326 0 0
M  V30 26 C 0.847841 -0.489501 0 0
M  V30 27 C 0.84812 -1.46899 0 0
M  V30 28 C 0.000559424 -1.95897 0 0
M  V30 29 C -0.847281 -1.46947 0 0
M  V30 30 C -0.847561 -0.489985 0 0
M  V30 31 C -0 -0 0 0
M  V30 32 C -0.00028557 1 0 0
M  V30 33 C -0.866025 0.5 0 0
M  V30 34 O -1.71359 0.0100148 0 0
M  V30 35 O -1.71324 -1.9696 0 0
M  V30 36 C 0.830663 -2.45872 0 0
M  V30 37 C 3.39371 -3.9369 0 0
M  V30 38 C 3.39286 -0.958004 0 0
M  V30 39 O 5.95514 -3.43591 0 0
M  V30 40 O 4.73162 -5.25214 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 40
M  V30 15 1 14 18
M  V30 16 1 14 15
M  V30 17 1 15 16
M  V30 18 1 15 39
M  V30 19 1 16 17
M  V30 20 1 17 23
M  V30 21 1 17 18
M  V30 22 1 17 38
M  V30 23 1 18 19
M  V30 24 1 18 37
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 20 22
M  V30 28 1 22 27
M  V30 29 1 22 23
M  V30 30 1 22 36
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 2 25 26
M  V30 34 1 26 31
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 29 30
M  V30 39 1 29 35
M  V30 40 1 30 31
M  V30 41 1 30 34
M  V30 42 1 31 32
M  V30 43 1 31 33
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