CAS号:181701-06-4-Interiotherin A - InteriotherinA-科华智慧

1. 主信息

英文名:	InteriotherinA
中文名:	Interiotherin A
CAS编号:	181701-06-4
化学分子式：	C₂₉H₂₈O₈
化学分子量：	504.5 g/mol
SMILES：	CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥95%	4000	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 65 70 0 1 0 0 0 0 0999 V2000 0.5801 1.8468 0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 0.2800 1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 -1.8614 0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -2.4432 -0.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -1.4477 -2.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 -2.6947 -0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -2.2057 0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 0.9005 2.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 3.1922 -0.7797 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1741 2.7570 -2.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7732 2.2459 0.4448 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5773 1.3537 -2.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 1.0621 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 0.2433 -1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -0.2020 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -0.4840 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 4.6113 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 3.7587 -3.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 1.2690 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -1.2283 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -0.0461 -2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 -1.5015 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 0.2368 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -0.9807 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -1.0464 -2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.7558 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 1.1804 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 -1.0561 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -2.4934 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 0.8232 1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -2.8333 -1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 -3.6177 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -0.3142 2.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 1.6393 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 -0.6500 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5622 1.3033 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 0.1587 2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 3.2572 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 2.7702 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 2.8334 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 1.2915 -3.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 1.1736 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 4.9046 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 4.6681 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 5.3625 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 4.7385 -2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 3.4175 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 3.8863 -3.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 2.2259 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 0.5068 -3.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 -1.5479 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5325 -0.9914 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -3.4300 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -2.2354 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -3.4269 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -3.4650 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 -1.9718 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -3.9415 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -3.9217 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -4.1105 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -0.9531 3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 2.5416 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 -1.5420 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 1.9339 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 -0.1030 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 20 1 0 0 0 0 4 31 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 22 2 0 0 0 0 17 43 1 0 0 0 0 17 44 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 23 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 27 30 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) benzoate

4.2 InChl

InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3

4.3 InChlKey

MBGKPRSARHEFAG-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.55595 1.26188 0 0
M  V30 2 C 4.19066 0.379995 0 0
M  V30 3 C 3.23611 0.379995 0 0
M  V30 4 C 2.56115 -0.294971 0 0
M  V30 5 C 1.73449 0.182302 0 0
M  V30 6 C 0.907827 -0.294971 0 0
M  V30 7 C 0.907827 -1.24952 0 0
M  V30 8 C 1.73449 -1.72679 0 0
M  V30 9 C 2.56115 -1.24952 0 0
M  V30 10 C 3.23611 -1.92448 0 0
M  V30 11 C 2.75884 -2.75114 0 0
M  V30 12 C 3.23611 -3.5778 0 0
M  V30 13 C 4.19066 -3.5778 0 0
M  V30 14 C 4.66793 -2.75114 0 0
M  V30 15 C 4.19066 -1.92448 0 0
M  V30 16 C 4.86562 -1.24952 0 0
M  V30 17 C 4.86562 -0.294971 0 0
M  V30 18 C 5.74751 0.070318 0 0
M  V30 19 O 5.74751 -1.6148 0 0
M  V30 20 C 5.8721 -2.56118 0 0
M  V30 21 O 5.11481 -3.14227 0 0
M  V30 22 C 6.75399 -2.92647 0 0
M  V30 23 C 7.51128 -2.34538 0 0
M  V30 24 C 8.39316 -2.71067 0 0
M  V30 25 C 8.51776 -3.65705 0 0
M  V30 26 C 7.76047 -4.23814 0 0
M  V30 27 C 6.87858 -3.87285 0 0
M  V30 28 O 4.48563 -4.48563 0 0
M  V30 29 C 3.71339 -5.0467 0 0
M  V30 30 O 2.94114 -4.48563 0 0
M  V30 31 O 0.84975 -2.75114 0 0
M  V30 32 C 0.372477 -3.5778 0 0
M  V30 33 O 1.73449 -3.63588 0 0
M  V30 34 C 0.907827 -4.11315 0 0
M  V30 35 O 1.05976e-16 -1.54449 0 0
M  V30 36 C -0.561068 -0.772243 0 0
M  V30 37 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 17
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 6 37
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 35
M  V30 12 2 8 9
M  V30 13 1 8 33
M  V30 14 1 9 10
M  V30 15 1 10 15
M  V30 16 2 10 11
M  V30 17 1 11 12
M  V30 18 1 11 31
M  V30 19 1 12 30
M  V30 20 2 12 13
M  V30 21 1 13 14
M  V30 22 1 13 28
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 16 19
M  V30 27 1 17 18
M  V30 28 1 19 20
M  V30 29 2 20 21
M  V30 30 1 20 22
M  V30 31 1 22 27
M  V30 32 2 22 23
M  V30 33 1 23 24
M  V30 34 2 24 25
M  V30 35 1 25 26
M  V30 36 2 26 27
M  V30 37 1 28 29
M  V30 38 1 29 30
M  V30 39 1 31 32
M  V30 40 1 33 34
M  V30 41 1 35 36
M  V30 42 1 36 37
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

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型