CAS号:169534-85-4-原百部次碱 - Protostemotinine-科华智慧

1. 主信息

英文名:	Protostemotinine
中文名:	原百部次碱
CAS编号:	169534-85-4
化学分子式：	C₂₃H₂₉NO₆
化学分子量：	415.5 g/mol
SMILES：	CC1CC(OC1=O)C2CCC34N2CCCCC3=C(C(=O)C45C(=C(C(=O)O5)C)OC)C
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	10mg	HPLC≥98%	1440	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 59 63 0 1 0 0 0 0 0999 V2000 0.5696 -1.5922 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 1.5341 -0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -1.1695 1.8884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -1.7262 -1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -3.4265 -1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7004 0.5356 -0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 1.0776 0.3996 N 0 0 2 0 0 0 0 0 0 0 0 0 0.9246 0.7341 -0.5713 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2715 1.6888 -0.2903 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2972 -0.7860 -0.4918 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2911 1.0857 -1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 1.0790 -1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 1.4121 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 1.6852 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 1.3921 0.3735 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7616 -0.7641 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 0.5903 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 2.8970 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 3.1326 1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -1.5439 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 3.3033 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -0.0362 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 -0.2398 0.8581 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3540 -2.6011 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 0.8321 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -2.6158 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6452 0.6154 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 -1.6948 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -3.6397 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -1.7591 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 2.7728 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 0.4026 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 2.0912 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 1.6758 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 0.0555 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 1.0679 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 1.6480 2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 2.0957 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 3.2593 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 3.4225 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 3.5040 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 3.7819 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.7438 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 4.3613 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -0.1896 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -0.7523 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 0.1850 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 0.1347 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 1.8426 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 0.6896 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 -2.1072 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7126 -1.8008 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -2.3022 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -3.6332 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 -3.4731 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 -4.6324 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -1.9946 2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -1.0451 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -2.6955 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 26 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4S,13S)-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione

4.2 InChl

InChI=1S/C23H29NO6/c1-12-11-17(29-20(12)26)16-8-9-22-15(7-5-6-10-24(16)22)13(2)18(25)23(22)19(28-4)14(3)21(27)30-23/h12,16-17H,5-11H2,1-4H3/t12-,16-,17-,22-,23+/m0/s1

4.3 InChlKey

SKYPPFSYUDCEQR-NMXNWEJOSA-N

4.4 Canonical SMILES

CC1CC(OC1=O)C2CCC34N2CCCCC3=C(C(=O)C45C(=C(C(=O)O5)C)OC)C

4.5 lsomeric SMILES

C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@]34N2CCCCC3=C(C(=O)[C@@]45C(=C(C(=O)O5)C)OC)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.96419 1.13208 0 0
M  V30 2 C 5.13252 1.57962 0 0
M  V30 3 C 4.2816 1.16985 0 0
M  V30 4 C 3.62893 1.85249 0 0
M  V30 5 O 4.07647 2.68416 0 0
M  V30 6 C 5.00574 2.51552 0 0
M  V30 7 O 5.68838 3.16819 0 0
M  V30 8 C 1.75714 1.59893 0 0
M  V30 9 C 1.30959 0.76726 0 0
M  V30 10 C 0.380328 0.935897 0 0
M  V30 11 C 0.253552 1.87179 0 0
M  V30 12 N 1.10447 2.28157 0 0
M  V30 13 C 1.31463 3.20234 0 0
M  V30 14 C 0.725774 3.94073 0 0
M  V30 15 C -0.21867 3.94073 0 0
M  V30 16 C -0.807522 3.20234 0 0
M  V30 17 C -0.597363 2.28157 0 0
M  V30 18 C -1.25003 1.59893 0 0
M  V30 19 C -0.802491 0.76726 0 0
M  V30 20 O -1.21227 -0.0836551 0 0
M  V30 21 C 0.126776 0.935897 0 0
M  V30 22 C 1.05604 1.10453 0 0
M  V30 23 C 1.50359 0.272861 0 0
M  V30 24 C 0.850915 -0.409779 0 0
M  V30 25 O 1.01955 -1.33905 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C 2.43948 0.146085 0 0
M  V30 28 O 1.8756 2.80636 0 0
M  V30 29 C 2.8174 2.87694 0 0
M  V30 30 C -2.18593 1.72571 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 8
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 8 12
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 17
M  V30 14 1 11 21
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 18 30
M  V30 24 2 19 20
M  V30 25 1 19 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 2 22 23
M  V30 29 1 22 28
M  V30 30 1 23 24
M  V30 31 1 23 27
M  V30 32 2 24 25
M  V30 33 1 24 26
M  V30 34 1 28 29
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
百部	Root of Japanese Stemo	Radix Stemoe

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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