CAS号:38647-11-9-雷公藤内酯酮 - Triptonide-科华智慧

1. 主信息

英文名:	Triptonide
中文名:	雷公藤内酯酮
CAS编号:	38647-11-9
化学分子式：	C₂₀H₂₂O₆
化学分子量：	358.4 g/mol
SMILES：	CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2=O)O7)COC6=O)C
来源：	雷公藤
结构类型：	二萜类
其它名称或标识：	triptonide

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%	560	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 48 54 0 1 0 0 0 0 0999 V2000 1.1939 -1.6057 -1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 1.5646 -1.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 -0.8377 1.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 1.9259 0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 1.1815 0.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0593 -0.9152 0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 -0.6151 -0.4770 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3031 0.7625 -0.4572 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3038 -1.8412 0.0830 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9776 -0.5901 -0.6321 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6909 -1.6786 0.6486 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4801 2.0498 -0.4384 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3856 -0.3464 0.5957 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5156 0.6634 0.1701 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7146 0.8563 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 1.9896 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 -1.8633 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 -0.3871 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 -0.5125 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 0.6212 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -1.8352 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7254 -0.4913 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4660 -0.5905 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 0.8864 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8596 1.7549 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 -0.1464 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -2.6709 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -2.5732 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8802 2.9510 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0966 0.6022 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 2.1551 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 2.8271 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 -1.9662 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -2.7687 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -1.2310 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 0.2584 -2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 -1.4607 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -0.3013 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 -2.5850 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5303 -2.1146 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 0.2270 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5589 -0.6450 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -1.5218 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 1.7192 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 0.6890 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 1.2072 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 2.1543 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 2.5569 0.0089 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 12 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 15 2 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 12 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 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,7S,9S,11S,13S)-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)-ene-8,17-dione

4.2 InChl

InChI=1S/C20H22O6/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/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1

4.3 InChlKey

SWOVVKGLGOOUKI-ZHGGVEMFSA-N

4.4 Canonical SMILES

CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2=O)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(C2=O)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 2 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
化橘红	Pummelo Peel	Exocarpium Citri grandis
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

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7. 相关靶点

基因靶点	靶点位置	参考文献
B4galnt2	11 D\|11 59.02 cM	30503558
D7Zem1	-	30503558
D7Zem2	-	30503558
D7Zem3	-	30503558
GLI1	12q13.3	30503558
IGF2	11p15.5	30503558
IGF2BP1	17q21.32	30503558
MYC	8q24.21	30503558
NOL3	16q22.1	30503558

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8. 相关疾病

疾病名称	疾病类型	参考文献
Nasopharyngeal carcinoma	disease	30503558
Nasopharyngeal Neoplasms	group	30503558

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