CAS号:50298-90-3-雪胆素乙 - Cucurbitacin IIb-科华智慧

1. 主信息

英文名:	Cucurbitacin IIb
中文名:	雪胆素乙
CAS编号:	50298-90-3
化学分子式：	C₃₀H₄₈O₇
化学分子量：	520.7 g/mol
SMILES：	CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C
来源：	雪胆金佛山雪胆
结构类型：	三萜类
其它名称或标识：	cucurbitacin IIb

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%	512	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 85 88 0 1 0 0 0 0 0999 V2000 -2.7631 0.0578 -2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 1.9477 2.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 2.8740 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1422 -0.9760 2.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1609 -3.0119 0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 1.5555 -0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 -3.0804 1.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2314 0.9318 -1.0948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6074 1.4769 0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6385 1.6072 -1.0719 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4108 1.4524 0.2953 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0086 0.9067 -0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6864 1.3291 -2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 0.9888 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 1.1585 -1.7393 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1976 0.0841 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4535 1.5312 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 1.2673 -2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -0.6222 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 3.0368 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 1.4798 0.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7095 -0.5102 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 2.6731 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 0.1600 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 0.0785 -2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 -1.8444 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 -1.1831 1.6310 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5851 -1.7340 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0039 1.3164 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 0.8561 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -2.2618 -2.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 -2.9751 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 -0.6565 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1260 -1.0768 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3451 -2.5995 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 -3.3465 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8336 -2.8914 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 2.6766 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 -0.1729 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 0.7311 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 2.3783 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -0.1014 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 1.3497 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 2.0464 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -0.6480 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 2.1252 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 1.1167 -3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -0.9388 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -1.0490 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 -1.1403 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 3.5040 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 3.4971 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 3.3763 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 2.6311 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 3.6142 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 2.7538 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1207 0.8817 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 0.5237 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -0.3369 -3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -1.8972 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4052 -1.0974 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 -0.7311 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 2.1139 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 0.3364 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 1.3921 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 -3.1828 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -2.4592 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 -1.4873 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 -3.0272 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -3.9551 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -2.8363 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 3.0082 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0879 -1.0063 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -1.1059 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7669 -0.3594 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 -2.8783 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5094 -0.5937 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7169 -0.6817 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7486 -3.2952 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 -2.9516 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0816 -4.4137 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0084 -3.9659 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1962 -2.4098 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4396 -2.5404 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 -4.0398 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 62 1 0 0 0 0 2 17 2 0 0 0 0 3 21 1 0 0 0 0 3 72 1 0 0 0 0 4 27 1 0 0 0 0 4 75 1 0 0 0 0 5 28 1 0 0 0 0 5 76 1 0 0 0 0 6 30 2 0 0 0 0 7 35 1 0 0 0 0 7 85 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 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 29 1 0 0 0 0 21 30 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 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 34 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 77 1 0 0 0 0 34 78 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 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

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

4.2 InChl

InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1

4.3 InChlKey

VVBWBGOEAVGFTN-LPQIEKFGSA-N

4.4 Canonical SMILES

CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C

4.5 lsomeric SMILES

C[C@@]12C[C@H]([C@@H]([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@](C)(C(=O)CCC(C)(C)O)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 4.23001 -4.42875 0 0
M  V30 2 C 4.22973 -3.4166 0 0
M  V30 3 C 5.07486 -2.92801 0 0
M  V30 4 C 5.07458 -1.95133 0 0
M  V30 5 C 4.22917 -1.46323 0 0
M  V30 6 C 3.38403 -1.95181 0 0
M  V30 7 C 3.38431 -2.9285 0 0
M  V30 8 C 2.53858 -3.41708 0 0
M  V30 9 C 1.69257 -2.92898 0 0
M  V30 10 C 1.69229 -1.95229 0 0
M  V30 11 C 2.53802 -1.46371 0 0
M  V30 12 C 2.53774 -0.487618 0 0
M  V30 13 O 3.41415 0.0187178 0 0
M  V30 14 C 1.69174 0.00048311 0 0
M  V30 15 C 0.846008 -0.488101 0 0
M  V30 16 C 0.846287 -1.46419 0 0
M  V30 17 C -0.844266 -1.46468 0 0
M  V30 18 C -0.844545 -0.488584 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 C -0.000574584 0.975689 0 0
M  V30 21 C -0.397948 1.86679 0 0
M  V30 22 C 0.890528 1.37306 0 0
M  V30 23 O 1.68022 0.800032 0 0
M  V30 24 C 0.991944 2.34347 0 0
M  V30 25 C 1.88305 2.74084 0 0
M  V30 26 C 2.67273 2.16781 0 0
M  V30 27 C 3.64314 2.06639 0 0
M  V30 28 C 3.24577 2.9575 0 0
M  V30 29 O 2.57132 1.19741 0 0
M  V30 30 O -0.970979 1.07711 0 0
M  V30 31 O -1.71086 0.0109138 0 0
M  V30 32 C 0.846572 -2.46419 0 0
M  V30 33 C 0.845722 0.511899 0 0
M  V30 34 C 3.40391 -0.963479 0 0
M  V30 35 O 5.94048 -1.4511 0 0
M  V30 36 O 5.9411 -3.42764 0 0
M  V30 37 C 5.09575 -3.9166 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 37
M  V30 5 1 3 4
M  V30 6 1 3 36
M  V30 7 1 4 5
M  V30 8 1 4 35
M  V30 9 1 5 6
M  V30 10 1 6 11
M  V30 11 1 6 7
M  V30 12 2 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 16
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 11 34
M  V30 19 2 12 13
M  V30 20 1 12 14
M  V30 21 1 14 15
M  V30 22 1 15 19
M  V30 23 1 15 16
M  V30 24 1 15 33
M  V30 25 1 16 17
M  V30 26 1 16 32
M  V30 27 1 17 18
M  V30 28 1 18 19
M  V30 29 1 18 31
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 22
M  V30 33 1 20 30
M  V30 34 2 22 23
M  V30 35 1 22 24
M  V30 36 1 24 25
M  V30 37 1 25 26
M  V30 38 1 26 27
M  V30 39 1 26 28
M  V30 40 1 26 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
白木香	Chinese Eaglewood	Aquilaria sinensis
大籽雪胆	Largeseed Hemsleya	Hemsleya macrosperma
几内亚胡椒	Ashanti Pepper	Piper guineense
罗锅底	Lovely Hemsleya Equivalent plant: Hemsleya macrosp	Hemsleya amabilis
彭县雪胆	Pengxian Hemsleya	Hemsleya pengxianensis

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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