CAS号:14050-92-1-蕊木碱甲酯 - Methyl chanofruticosinate-科华智慧

1. 主信息

英文名:	Methyl chanofruticosinate
中文名:	蕊木碱甲酯
CAS编号:	14050-92-1
化学分子式：	C₂₃H₂₆N₂O₅
化学分子量：	410.5 g/mol
SMILES：	COC(=O)C12CCC34CCCN5C3C1(C(C5)C(=O)C4)C6=CC=CC=C6N2C(=O)OC
来源：	-
结构类型：	-
其它名称或标识：	methyl chanofruticosinate

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	5mg	HPLC≥98%	5200	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 56 61 0 1 0 0 0 0 0999 V2000 -1.6831 -2.3225 -2.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -2.5535 -1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -0.5186 -2.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -1.4655 1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 0.6645 1.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 1.2900 0.0992 N 0 0 1 0 0 0 0 0 0 0 0 0 1.7693 0.2733 0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 0.3698 -0.3338 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5969 0.5078 0.7620 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0896 -0.8957 1.2033 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6606 -0.6161 0.0445 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4702 -0.0269 -1.4866 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8970 -1.5204 1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 0.7822 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.7747 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -1.8405 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 -0.6983 2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 1.6786 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 -1.4866 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 1.4270 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 0.1337 1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 1.6000 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -1.1938 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 2.8699 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 -0.1053 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 2.7095 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 3.9842 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 3.9067 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -3.2311 -2.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 -1.9475 1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 1.0740 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 0.1308 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 -2.4657 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -0.8649 2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 1.6222 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 0.1785 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 -2.1072 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -2.6804 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 -1.8076 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 -2.8862 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 -0.1831 3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 -1.6667 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 1.9021 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 2.1317 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 -0.4538 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 0.3791 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 2.9676 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.6886 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 4.9179 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 4.7794 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 -4.3059 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -2.9360 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 -3.0159 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 -3.0401 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -1.5942 2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1798 -1.6275 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 23 2 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

dimethyl (1R,4S,12R,13S,16R)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,5-dicarboxylate

4.2 InChl

InChI=1S/C23H26N2O5/c1-29-19(27)22-10-9-21-8-5-11-24-13-15(17(26)12-21)23(22,18(21)24)14-6-3-4-7-16(14)25(22)20(28)30-2/h3-4,6-7,15,18H,5,8-13H2,1-2H3/t15-,18+,21-,22-,23+/m1/s1

4.3 InChlKey

WLIDZKOEMWHMRI-UYUNAAPYSA-N

4.4 Canonical SMILES

COC(=O)C12CCC34CCCN5C3C1(C(C5)C(=O)C4)C6=CC=CC=C6N2C(=O)OC

4.5 lsomeric SMILES

COC(=O)[C@]12CC[C@@]34CCCN5[C@@H]3[C@@]1([C@H](C5)C(=O)C4)C6=CC=CC=C6N2C(=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.83615 -1.11558 0 0
M  V30 2 O -1.46712 -0.421072 0 0
M  V30 3 C -0.68115 -0.393407 0 0
M  V30 4 O -0.264205 -1.06025 0 0
M  V30 5 C -0.681197 0.393053 0 0
M  V30 6 C -1.36235 -8.24564e-05 0 0
M  V30 7 C -2.04314 0.392971 0 0
M  V30 8 C -2.04318 1.17957 0 0
M  V30 9 C -2.30324 1.54421 0 0
M  V30 10 C -2.1803 1.97489 0 0
M  V30 11 C -1.76693 2.14729 0 0
M  V30 12 N -1.37441 1.93159 0 0
M  V30 13 C -1.36244 1.5727 0 0
M  V30 14 C -0.681245 1.17965 0 0
M  V30 15 C -0.816155 1.77057 0 0
M  V30 16 C -1.03679 2.05388 0 0
M  V30 17 C -1.36227 2.03352 0 0
M  V30 18 O -1.36232 2.85826 0 0
M  V30 19 C -1.90834 1.7705 0 0
M  V30 20 C 0.680693 1.17973 0 0
M  V30 21 C 1.36184 1.57287 0 0
M  V30 22 C 2.04263 1.17982 0 0
M  V30 23 C 2.04268 0.393218 0 0
M  V30 24 C 1.36194 8.24317e-05 0 0
M  V30 25 C 0.680741 0.393136 0 0
M  V30 26 N 0 0 0 0
M  V30 27 C 4.75793e-05 -0.786107 0 0
M  V30 28 O -0.738577 -1.05518 0 0
M  V30 29 O 0.60238 -1.29124 0 0
M  V30 30 C 0.466088 -2.06544 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 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 14
M  V30 6 1 5 26
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 13
M  V30 11 1 8 19
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 16
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 14 20
M  V30 21 1 15 16
M  V30 22 1 15 17
M  V30 23 2 17 18
M  V30 24 1 17 19
M  V30 25 1 20 25
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 2 22 23
M  V30 29 1 23 24
M  V30 30 2 24 25
M  V30 31 1 25 26
M  V30 32 1 26 27
M  V30 33 2 27 28
M  V30 34 1 27 29
M  V30 35 1 29 30
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