CAS号:3877-86-9-葫芦素D - Cucurbitacin D-科华智慧

1. 主信息

英文名:	Cucurbitacin D
中文名:	葫芦素D
CAS编号:	3877-86-9
化学分子式：	C₃₀H₄₄O₇
化学分子量：	516.7 g/mol
SMILES：	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
来源：	土沉香山芝麻甜瓜秃瓣杜英
结构类型：	三萜类
其它名称或标识：	23,24-dihydro-cucurbitacin D cucurbitacin D elatericin A

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%	1000	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 81 84 0 1 0 0 0 0 0999 V2000 2.9982 -0.4336 1.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9229 2.5465 -2.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 2.9604 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1732 -0.4691 -2.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 1.5735 0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 -2.0387 -0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7037 -3.2412 0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 0.6704 1.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6837 1.5161 0.0524 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4837 1.3021 1.3682 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3396 1.4749 0.0541 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1057 0.9103 0.1464 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9136 0.7799 2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.7776 1.6777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0339 1.3522 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 0.1616 -0.3532 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4616 1.8775 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 0.6587 2.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 -0.8539 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 3.0507 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 1.6820 -0.5310 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5480 -0.7521 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3132 2.6590 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 0.4624 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 -0.4665 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3219 -2.0339 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 -0.8050 -1.7536 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9547 1.9011 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 0.9970 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 -1.6506 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 -3.0496 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 -2.7536 1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 -0.4035 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5683 -1.2630 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8293 -2.7035 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 -3.4881 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 -2.9079 -1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 2.3059 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -0.0872 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 -0.0266 3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 1.7252 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 1.5815 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 0.3144 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 1.9308 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 -0.4265 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 1.4201 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 0.3047 3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -1.3418 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 -1.3969 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -1.0681 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 3.2892 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 3.6168 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 3.5002 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 3.5496 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8623 2.9678 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 2.4127 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1015 1.0389 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 1.0816 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -1.1086 2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 -1.3825 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -1.1862 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 2.1335 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 2.7662 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 1.0087 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 2.8875 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -2.6464 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -3.3753 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -3.9400 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5750 -3.6153 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 -3.1390 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6611 -2.0863 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 -0.7108 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7405 0.0982 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -0.9008 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 -3.3936 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 -3.1580 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 -4.5596 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8822 -2.5362 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4671 -2.3857 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7175 -3.9678 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -4.1843 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 61 1 0 0 0 0 2 17 2 0 0 0 0 3 21 1 0 0 0 0 3 65 1 0 0 0 0 4 27 1 0 0 0 0 4 73 1 0 0 0 0 5 29 2 0 0 0 0 6 30 2 0 0 0 0 7 35 1 0 0 0 0 7 81 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 15 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 14 1 0 0 0 0 12 21 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 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 28 1 0 0 0 0 21 29 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 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 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 2 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

4.2 InChl

InChI=1S/C30H44O7/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/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1

4.3 InChlKey

SRPHMISUTWFFKJ-QJNWWGCFSA-N

4.4 Canonical SMILES

CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)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(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(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 0.823674 1.46313 0 0
M  V30 2 C 0.823956 0.476339 0 0
M  V30 3 C 1.64818 0.000470673 0 0
M  V30 4 C 2.47272 0.47681 0 0
M  V30 5 C 3.29752 0.000941675 0 0
M  V30 6 C 3.29779 -0.951266 0 0
M  V30 7 C 4.1226 -1.42713 0 0
M  V30 8 C 5.77078 -1.42666 0 0
M  V30 9 C 5.77106 -2.37829 0 0
M  V30 10 C 4.94768 -2.85463 0 0
M  V30 11 C 4.12287 -2.37876 0 0
M  V30 12 C 3.29834 -2.8551 0 0
M  V30 13 C 2.47353 -2.37923 0 0
M  V30 14 O 1.61909 -2.87288 0 0
M  V30 15 C 2.47326 -1.4276 0 0
M  V30 16 C 1.64846 -0.951737 0 0
M  V30 17 C 0.8245 -1.42808 0 0
M  V30 18 C 0.000271922 -0.952207 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -0.854795 0.493028 0 0
M  V30 21 O -0.854242 -1.44572 0 0
M  V30 22 C 1.61881 -1.92123 0 0
M  V30 23 C 4.12315 -3.36555 0 0
M  V30 24 C 4.94822 -4.75711 0 0
M  V30 25 C 5.33537 -5.62599 0 0
M  V30 26 C 5.81711 -4.36995 0 0
M  V30 27 O 5.91627 -3.4239 0 0
M  V30 28 C 6.58683 -4.92886 0 0
M  V30 29 C 6.48767 -5.87491 0 0
M  V30 30 C 5.61878 -6.26206 0 0
M  V30 31 C 5.05988 -7.03179 0 0
M  V30 32 C 6.00594 -7.13095 0 0
M  V30 33 O 4.84906 -5.70316 0 0
M  V30 34 O 4.38932 -5.52683 0 0
M  V30 35 O 6.61677 -2.86591 0 0
M  V30 36 C 4.12232 -0.450915 0 0
M  V30 37 C -0.0214744 0.964448 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 19
M  V30 3 1 2 3
M  V30 4 1 2 37
M  V30 5 1 3 16
M  V30 6 2 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 15
M  V30 10 1 6 7
M  V30 11 1 7 11
M  V30 12 1 7 8
M  V30 13 1 7 36
M  V30 14 1 8 9
M  V30 15 1 9 10
M  V30 16 1 9 35
M  V30 17 1 10 11
M  V30 18 1 10 24
M  V30 19 1 11 12
M  V30 20 1 11 23
M  V30 21 1 12 13
M  V30 22 2 13 14
M  V30 23 1 13 15
M  V30 24 1 15 16
M  V30 25 1 15 22
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 18 19
M  V30 29 1 18 21
M  V30 30 2 19 20
M  V30 31 1 24 25
M  V30 32 1 24 26
M  V30 33 1 24 34
M  V30 34 2 26 27
M  V30 35 1 26 28
M  V30 36 2 28 29
M  V30 37 1 29 30
M  V30 38 1 30 31
M  V30 39 1 30 32
M  V30 40 1 30 33
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
胡黄连	Picrorhizae Rhizoma	-
天花粉	Trichosanthes root, Skegourd root	Radix Trichosanthis

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型