CAS号:2222-07-3-葫芦素 I - Cucurbitacin I-科华智慧

1. 主信息

英文名:	Cucurbitacin I
中文名:	葫芦素 I
CAS编号:	2222-07-3
化学分子式：	C₃₀H₄₂O₇
化学分子量：	514.6 g/mol
SMILES：	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	cucurbitacin I elatericin B JSI 124 JSI124

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%	2500	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 79 82 0 1 0 0 0 0 0999 V2000 3.0119 0.2642 -2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 -2.9279 -0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -2.3721 2.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 -1.5853 -0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 0.2777 2.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8451 1.8477 0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4481 2.4961 1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 -0.6436 -1.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6587 -1.4401 -0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5560 -1.2481 -1.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0856 -0.8696 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3668 -1.3137 0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8162 -0.8532 -2.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 -0.8490 -1.7726 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0086 -1.1888 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 -1.7063 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 0.0523 0.4253 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1807 0.8999 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -0.6489 -2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 -2.9917 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -1.6098 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4211 -2.4486 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 0.8132 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 0.4538 -2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 1.9952 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 -0.1040 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -1.7269 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 -0.9599 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6796 1.4585 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3200 0.4912 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 3.1762 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1977 2.5666 -1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 0.4682 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9274 1.1003 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 2.5358 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 3.2993 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 3.2915 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 -2.2820 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 0.1614 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6916 -0.0833 -3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 -1.8213 -2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 -1.7339 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -0.1356 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -1.7298 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 0.7044 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 1.1921 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 1.3735 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 1.3918 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 -1.4429 -2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -0.2968 -3.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -3.5158 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -3.4272 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -3.2957 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9669 -2.6581 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 -2.2089 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 -3.3910 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 0.9786 -2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 -0.7484 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 0.0501 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 -1.9377 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -2.5693 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -0.7979 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 -2.9178 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 3.9800 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 2.8710 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 3.5913 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 1.8123 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9024 3.3736 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 3.0032 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 0.9611 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0266 0.8305 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7258 0.5559 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4277 2.8288 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 3.3492 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 4.3231 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 3.3814 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 2.7964 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5342 4.3025 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7214 3.4120 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 59 1 0 0 0 0 2 21 1 0 0 0 0 2 63 1 0 0 0 0 3 16 2 0 0 0 0 4 28 2 0 0 0 0 5 30 1 0 0 0 0 5 71 1 0 0 0 0 6 29 2 0 0 0 0 7 35 1 0 0 0 0 7 79 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 18 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 22 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 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 23 1 0 0 0 0 17 26 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 18 48 1 0 0 0 0 19 24 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 27 1 0 0 0 0 21 28 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 57 1 0 0 0 0 25 29 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 30 2 0 0 0 0 26 58 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 34 2 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(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-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

4.2 InChl

InChI=1S/C30H42O7/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/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1

4.3 InChlKey

NISPVUDLMHQFRQ-MKIKIEMVSA-N

4.4 Canonical SMILES

CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(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(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 2 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

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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
白鲜根	White Bryony	Bryonia alba
大籽雪胆	Largeseed Hemsleya	Hemsleya macrosperma
红百合木	Lantern-tree	Crinodendron hookerianum
胡黄连	Picrorhizae Rhizoma	-
南投秋海棠	Nantou Begonia	Begonia nantoensis
喷瓜	Squirting Cucumber	Ecballium elaterium
屈曲花	Rocket Candytuft	Iberis amara
药水芭蕉	Gratiole	Gratiola officinalis

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7. 相关靶点

基因靶点	靶点位置	参考文献
BCL2	18q21.33	21225866
BCL2L1	20q11.21	21225866
GADD45A	1p31.3	26890145
MAP1LC3A	20q11.22	22441021
MAPK1	22q11.22	22441021
MAPK14	6p21.31	26890145
MAPK8	10q11.22	22441021
MAPK8	10q11.22	26890145
NFE2L2	2q31.2	26890145
STAT3	17q21.2	21225866

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8. 相关疾病

疾病名称	疾病类型	参考文献
Lung Neoplasms	group	21225866
Neoplasm Metastasis	phenotype	21225866
Stomach Neoplasms	group	26890145

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