CAS号:35730-78-0-菜蓟苦素 - Cynaropicrin-科华智慧

1. 主信息

英文名:	Cynaropicrin
中文名:	菜蓟苦素
CAS编号:	35730-78-0
化学分子式：	C₁₉H₂₂O₆
化学分子量：	346.4 g/mol
SMILES：	C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO
来源：	-
结构类型：	-
其它名称或标识：	cynaropicrin

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≥97%	3840	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 47 49 0 1 0 0 0 0 0999 V2000 -2.0042 1.9633 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 0.1574 -0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 -0.9452 -0.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 4.0950 -0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -1.4627 -1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 1.5742 1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -0.3510 0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8179 -1.8324 0.3948 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4124 0.6563 -0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0805 0.9171 0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1047 -2.0991 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 -0.2472 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -0.1911 -0.4462 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2061 -1.3877 0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5298 -2.1888 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -1.5577 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 2.2489 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 2.9199 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 0.6691 1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -3.0518 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 2.8237 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -0.7315 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -0.6887 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 0.2251 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 -1.5151 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -0.2048 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -2.4521 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 0.3351 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 1.1125 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -1.7142 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -3.1706 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -0.2628 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 -2.0545 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 -1.4556 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 -2.2763 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 0.6605 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 1.4409 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -3.5556 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -3.2822 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 -0.2767 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 2.3308 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 3.8057 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.1192 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 0.0075 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 -1.5415 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 -2.1856 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 2.1328 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 24 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate

4.2 InChl

InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1

4.3 InChlKey

KHSCYOFDKADJDJ-NQLMQOPMSA-N

4.4 Canonical SMILES

C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO

4.5 lsomeric SMILES

C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.11269 0.945507 0 0
M  V30 2 C 3.19914 0.538771 0 0
M  V30 3 C 2.43631 1.18537 0 0
M  V30 4 C 1.45516 0.992114 0 0
M  V30 5 C 0.994522 0.104528 0 0
M  V30 6 C 1.40126 -0.809017 0 0
M  V30 7 C 2.36909 -1.0606 0 0
M  V30 8 C 3.16923 -0.460782 0 0
M  V30 9 C 3.98695 -1.0364 0 0
M  V30 10 C 3.69219 -1.99197 0 0
M  V30 11 C 2.6923 -2.00693 0 0
M  V30 12 C 2.11669 -2.82465 0 0
M  V30 13 O 4.29201 -2.79211 0 0
M  V30 14 O 0.658114 -1.47815 0 0
M  V30 15 C -0.207912 -0.978148 0 0
M  V30 16 O -1.12146 -1.38488 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 C -0.669131 0.743145 0 0
M  V30 19 O 0.855342 1.79225 0 0
M  V30 20 C 1.24837 2.71178 0 0
M  V30 21 O 2.24121 2.83117 0 0
M  V30 22 C 0.648546 3.51191 0 0
M  V30 23 C 1.04157 4.43144 0 0
M  V30 24 C -0.344301 3.39251 0 0
M  V30 25 O -0.944123 4.19265 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 8
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 19
M  V30 7 1 5 17
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 14
M  V30 11 1 7 11
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 13
M  V30 17 2 11 12
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 2 17 18
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 20 22
M  V30 25 2 22 23
M  V30 26 1 22 24
M  V30 27 1 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
刺菜蓟	Cardoon	Cynara cardunculus
连钱草	Glechomae Herba	-
木香	Common Aucklandia Root	Radix Aucklandiae

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7. 相关靶点

基因靶点	靶点位置	参考文献
BCL2	18q21.33	24095958
COL11A2	6p21.32	24095958
PRDX5	11q13.1	30880248
STAT3	17q21.2	24095958
TXN	9q31.3	30880248

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8. 相关疾病

疾病名称	疾病类型	参考文献
Neoplasms	group	30880248

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