CAS号:80151-89-9-去甲氧羰基蕊木碱甲酯 - Methyl demethoxycarbonylchanofruticosinate-科华智慧

1. 主信息

英文名:	Methyl demethoxycarbonylchanofruticosinate
中文名:	去甲氧羰基蕊木碱甲酯
CAS编号:	80151-89-9
化学分子式：	C₂₁H₂₄N₂O₃
化学分子量：	352.4 g/mol
SMILES：	COC(=O)C12CCC34CCCN5C3C1(C(C5)C(=O)C4)C6=CC=CC=C6N2
来源：	-
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)	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 50 55 0 1 0 0 0 0 0999 V2000 -1.2488 2.3791 2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 3.0301 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 1.5654 1.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 -1.7053 0.5013 N 0 0 1 0 0 0 0 0 0 0 0 0 1.7807 0.2260 -1.4787 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 -0.2388 0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1594 -0.8231 -0.5237 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1214 0.3256 -0.9360 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5910 0.1178 1.5161 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7754 0.9116 -0.6562 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3962 1.0827 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 -1.0135 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 1.3337 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 1.7709 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -0.3198 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -1.2541 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 1.3862 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0235 -2.2616 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 -1.2622 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1296 -0.9380 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 1.8501 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 -2.3646 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -1.7549 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 -3.1768 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -2.8798 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 4.0136 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 -1.4254 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 0.2380 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 1.8338 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 0.3903 -2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -1.7095 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 -0.6334 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 1.0806 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 2.3444 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 2.1288 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 2.6789 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -0.8950 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 0.4509 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 -2.7945 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 -3.0305 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 -0.6888 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8709 -1.8105 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 0.7176 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -2.6266 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 -1.5221 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -4.0546 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -3.5288 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 4.9034 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 3.6386 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 4.2847 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 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 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (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-carboxylate

4.2 InChl

InChI=1S/C21H24N2O3/c1-26-18(25)20-9-8-19-7-4-10-23-12-14(16(24)11-19)21(20,17(19)23)13-5-2-3-6-15(13)22-20/h2-3,5-6,14,17,22H,4,7-12H2,1H3/t14-,17+,19-,20-,21+/m1/s1

4.3 InChlKey

DQJVZFCMYXOSQZ-FHBRLQHDSA-N

4.4 Canonical SMILES

COC(=O)C12CCC34CCCN5C3C1(C(C5)C(=O)C4)C6=CC=CC=C6N2

4.5 lsomeric SMILES

COC(=O)[C@]12CC[C@@]34CCCN5[C@@H]3[C@@]1([C@H](C5)C(=O)C4)C6=CC=CC=C6N2

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.76354 1.07146 0 0
M  V30 2 O 1.40911 0.40442 0 0
M  V30 3 C 0.654213 0.37785 0 0
M  V30 4 O 0.253757 1.01832 0 0
M  V30 5 C 0.654259 -0.37751 0 0
M  V30 6 C 1.30847 7.91956e-05 0 0
M  V30 7 C 1.96234 -0.377431 0 0
M  V30 8 C 1.96238 -1.13292 0 0
M  V30 9 C 2.21216 -1.48315 0 0
M  V30 10 C 2.09408 -1.89679 0 0
M  V30 11 C 1.69706 -2.06237 0 0
M  V30 12 N 1.32006 -1.85521 0 0
M  V30 13 C 1.30856 -1.51051 0 0
M  V30 14 C 0.654305 -1.133 0 0
M  V30 15 C 0.783879 -1.70055 0 0
M  V30 16 C 0.995786 -1.97266 0 0
M  V30 17 C 1.30839 -1.9531 0 0
M  V30 18 O 1.30844 -2.74523 0 0
M  V30 19 C 1.83288 -1.70048 0 0
M  V30 20 C -0.653775 -1.13308 0 0
M  V30 21 C -1.30799 -1.51067 0 0
M  V30 22 C -1.96185 -1.13316 0 0
M  V30 23 C -1.9619 -0.377668 0 0
M  V30 24 C -1.30808 -7.91719e-05 0 0
M  V30 25 C -0.653821 -0.377589 0 0
M  V30 26 N 0 0 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 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