CAS号:38748-32-2-雷公藤甲素 - Triptolide-科华智慧

1. 主信息

英文名:	Triptolide
中文名:	雷公藤甲素
CAS编号:	38748-32-2
化学分子式：	C₂₀H₂₄O₆
化学分子量：	360.4 g/mol
SMILES：	CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C
来源：	雷公藤
结构类型：	二萜类
其它名称或标识：	PG490 triptolide

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%	600	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1497	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 50 56 0 1 0 0 0 0 0999 V2000 1.2438 -1.3232 -1.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.9903 -1.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 -0.5592 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 1.1022 -1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 0.8527 1.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 -1.1349 0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -0.4107 -0.6882 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2830 0.9748 -0.5312 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3415 -1.6499 -0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9646 -0.4144 -0.7784 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3803 -0.1166 0.4594 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6857 -1.4504 0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4371 2.1792 -0.1266 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7891 1.0305 -0.3010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4893 0.6112 0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0498 2.0600 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -1.8077 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -0.0776 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 -0.0293 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 0.4822 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -1.8101 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 -0.5914 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 0.4512 2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 -1.4616 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8255 1.4673 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 -0.3649 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -2.5287 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -2.3730 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 2.9902 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 1.9593 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 0.3317 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 2.4594 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 2.7032 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -2.1228 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -2.5730 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 0.5964 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 0.1248 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 0.8852 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 -0.8197 -2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 0.2868 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 -2.7074 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 -1.8649 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -0.2260 2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2723 0.5647 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 1.4301 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -2.1630 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5913 -1.3621 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -1.8974 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 1.6385 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 2.4180 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

4.2 InChl

InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1

4.3 InChlKey

DFBIRQPKNDILPW-CIVMWXNOSA-N

4.4 Canonical SMILES

CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C

4.5 lsomeric SMILES

CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.41516 4.30902 0 0
M  V30 2 C -5.28118 3.80902 0 0
M  V30 3 C -6.14721 4.30902 0 0
M  V30 4 C -5.28118 2.80902 0 0
M  V30 5 C -5.28118 1.80902 0 0
M  V30 6 O -6.14721 2.30902 0 0
M  V30 7 C -4.41516 1.30902 0 0
M  V30 8 C -3.54913 1.80902 0 0
M  V30 9 O -3.54913 0.809017 0 0
M  V30 10 C -2.68311 1.30902 0 0
M  V30 11 C -2.68311 0.309017 0 0
M  V30 12 C -1.81708 -0.190983 0 0
M  V30 13 C -0.951057 0.309017 0 0
M  V30 14 C -0.951057 1.30902 0 0
M  V30 15 C -1.81708 1.80902 0 0
M  V30 16 C -1.81708 2.80902 0 0
M  V30 17 C -2.68311 3.30902 0 0
M  V30 18 C -3.54913 2.80902 0 0
M  V30 19 C -4.41516 3.30902 0 0
M  V30 20 O -4.41516 4.30902 0 0
M  V30 21 O -3.54913 3.80902 0 0
M  V30 22 C -4.44089e-16 1.61803 0 0
M  V30 23 O 0.587785 0.809017 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 O 0.309017 -0.951057 0 0
M  V30 26 C -1.976 0.60191 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 6
M  V30 5 1 4 19
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 7
M  V30 9 1 7 9
M  V30 10 1 7 8
M  V30 11 1 8 18
M  V30 12 1 8 9
M  V30 13 1 8 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 10 26
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 24
M  V30 20 2 13 14
M  V30 21 1 14 15
M  V30 22 1 14 22
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 21
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 1 18 21
M  V30 29 1 19 20
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 2 24 25
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
火麻仁	Hemp Seed	Semen Canbis;Fructus Canbis
昆明山海棠	Glaucousback Threewingnut	Tripterygium hypoglaucum
雷公藤	root of common htreewingnut	radix tripterygii wilfordii
紫槿皮	-	-

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7. 相关靶点

基因靶点	靶点位置	参考文献
ABCG2	4q22.1	26597727
AKR1B1	7q33	28638477
AKT1	14q32.33	29246323
BCL2L11	2q13	29523159
BIRC5	17q25.3	23499892
CASP3	4q35.1	23758884
CASP3	4q35.1	24309928
CASP3	4q35.1	25229559
CASP8	2q33.1	24662747
CASP8	2q33.1	25229559

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8. 相关疾病

疾病名称	疾病类型	参考文献
Body Weight	phenotype	22220673
Bone neoplasms	group	29096654
Cancer Pain	phenotype	29096654
Carcinoma, Pancreatic Ductal	disease	27384421
Carcinoma, Pancreatic Ductal	disease	26597727
Chronic pain	phenotype	28300618
Colonic Neoplasms	group	23758884
Colorectal Neoplasms	group	31122284
Diabetes Mellitus, Experimental	disease	30741721
Diabetes Mellitus, Experimental	disease	23530831

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