CAS号:1258-84-0-扁蒴藤素 - Pristimerin-科华智慧

1. 主信息

英文名:	Pristimerin
中文名:	扁蒴藤素
CAS编号:	1258-84-0
化学分子式：	C₃₀H₄₀O₄
化学分子量：	464.6 g/mol
SMILES：	CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O
来源：	雷公藤
结构类型：	三萜类
其它名称或标识：	(9 beta,13 alpha,14 beta, 20 alpha)-3-hydroxy-9,13-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid 3-hydroxy-24-nor-2-oxo-1(10),3,5,7-friedelatetraen-29-oic acid methyl ester celastrol methyl ester pristimerin

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%	432	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 74 78 0 1 0 0 0 0 0999 V2000 3.3033 -3.0644 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -2.0859 2.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0278 -1.2498 0.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4329 -2.8082 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 0.3807 -0.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8098 0.7035 -0.8080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4678 1.7222 -0.2744 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5199 1.7225 0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1252 2.4364 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 2.8213 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 -0.3447 -1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -0.5241 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 1.3962 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 1.0155 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 0.4687 -1.0828 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6092 -1.1167 -0.0038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8450 -0.6952 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -0.5762 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2142 -0.0608 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 2.7270 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 2.4787 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 -0.1194 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 1.8758 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 1.2776 -2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 -1.9313 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -2.1259 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 0.6006 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 1.5680 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 -1.2398 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 0.2607 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9841 -1.7317 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 -0.8595 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9529 1.1697 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -4.0913 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 1.2206 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 1.8214 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 3.3694 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 3.7069 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 3.1943 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -1.2900 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 0.2461 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 -1.3071 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 -0.1701 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 0.5964 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 1.7575 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -1.1300 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -1.5104 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -1.6017 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -0.3031 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 -0.6006 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 0.4206 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 -0.5205 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 3.1099 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 2.3005 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 3.5982 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3421 1.8052 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 3.0705 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 3.1697 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 2.5241 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 2.2705 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 1.4060 -3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 0.7704 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 -2.6752 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4439 -1.2776 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 -2.4674 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 2.1330 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2363 -1.8211 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6233 1.0262 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0372 1.0363 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 2.2202 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -4.8180 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -4.5970 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -3.6817 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3133 -0.8167 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 34 1 0 0 0 0 2 26 2 0 0 0 0 3 32 1 0 0 0 0 3 74 1 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 11 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 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 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 28 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 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

4.2 InChl

InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1

4.3 InChlKey

JFACETXYABVHFD-WXPPGMDDSA-N

4.4 Canonical SMILES

CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O

4.5 lsomeric SMILES

CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 -3 0 0
M  V30 2 C 6.06218 -3.5 0 0
M  V30 3 C 6.06218 -4.5 0 0
M  V30 4 C 5.19615 -5 0 0
M  V30 5 O 5.19615 -6 0 0
M  V30 6 C 4.33013 -4.5 0 0
M  V30 7 C 4.33013 -3.5 0 0
M  V30 8 C 5.19615 -3 0 0
M  V30 9 C 5.19615 -2 0 0
M  V30 10 C 4.33013 -1.5 0 0
M  V30 11 C 3.4641 -2 0 0
M  V30 12 C 3.4641 -3 0 0
M  V30 13 C 2.59808 -3.5 0 0
M  V30 14 C 1.73205 -3 0 0
M  V30 15 C 1.73205 -2 0 0
M  V30 16 C 2.59808 -1.5 0 0
M  V30 17 C 2.59808 -0.5 0 0
M  V30 18 C 1.73205 9.99201e-16 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 C 1.22125e-15 -2 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -0.866025 -0.5 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 C -1.86603 -1.5 0 0
M  V30 26 C -1.36603 -2.36603 0 0
M  V30 27 O -2.36603 -2.36603 0 0
M  V30 28 O -0.866025 -3.23205 0 0
M  V30 29 C 0.133975 -3.23205 0 0
M  V30 30 C 0.866025 0.5 0 0
M  V30 31 C 3.4641 -1 0 0
M  V30 32 C 0.866025 -2.5 0 0
M  V30 33 C 3.4641 -4 0 0
M  V30 34 O 6.9282 -5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 34
M  V30 6 2 4 5
M  V30 7 1 4 6
M  V30 8 2 6 7
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 11 16
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 12 33
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 15 20
M  V30 21 1 15 16
M  V30 22 1 15 32
M  V30 23 1 16 17
M  V30 24 1 16 31
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 19 30
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 22 25
M  V30 34 1 22 26
M  V30 35 1 23 24
M  V30 36 2 26 27
M  V30 37 1 26 28
M  V30 38 1 28 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
扁蒴藤	Indian Pristimera	Pristimera indica
加纳利美登木	Canari Mayten	Maytenus canariensis
南蛇藤果	Celastri Orbiculati Fructus	-
巧茶	Khat	Catha edulis

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7. 相关靶点

基因靶点	靶点位置	参考文献
AIFM1	Xq26.1	26854718
ANXA5	4q27	29197639
BAX	19q13.33	26854718
BCL2	18q21.33	26854718
BCL2	18q21.33	29197639
CASP3	4q35.1	29197639
MAPK8	10q11.22	26854718
NKX3-1	8p21.2	26854718
NUP62	19q13.33	29197639
PARP1	1q42.12	29197639

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8. 相关疾病

疾病名称	疾病类型	参考文献
Glioma	disease	26854718
Mammary Neoplasms, Experimental	phenotype	29197639
Necrosis	phenotype	26854718

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