CAS号:61825-98-7-西贝母碱 - Imperialine-科华智慧

1. 主信息

英文名:	Imperialine
中文名:	西贝母碱
CAS编号:	61825-98-7
化学分子式：	C₂₇H₄₃NO₃
化学分子量：	429.6 g/mol
SMILES：	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O
来源：	伊贝母
结构类型：	其他生物碱类
其它名称或标识：	3beta, 20-dihydroxy-5alpha-cevan-6-one fritillarine imperialine peiminine peiminine hydrochloride, (3beta,5alpha,17beta)-isomer

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	20mg	HPLC≥98%	480	点击购买	2-8℃	现货	-
科华智慧	50mg	HPLC≥98%	960	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 74 79 0 1 0 0 0 0 0999 V2000 -3.5641 0.4418 -2.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 -2.4447 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6522 1.7737 -0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 0.7727 0.5963 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1737 0.1946 0.4044 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3339 -1.2195 0.7947 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1695 0.2947 0.2221 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8505 -1.1871 0.4728 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6106 0.3286 -0.1310 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9208 0.7507 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 0.4942 -0.3847 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0778 -0.8844 -0.9581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3290 -2.3795 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 -0.0901 0.6641 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8191 -2.1918 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 -0.6888 -1.3975 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8001 -1.7832 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 0.5849 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 -0.3861 -0.1749 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8872 2.0053 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 -1.5394 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 -0.1934 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 0.1177 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 2.2889 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3318 1.6081 0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9486 -0.1353 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 1.0600 1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -1.8939 -2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2722 1.3718 1.3980 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8482 0.2174 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3959 2.7121 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 0.8107 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 -1.3614 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 0.8174 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -1.7389 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 1.2226 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 0.3116 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 1.8401 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -0.9058 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 -3.3128 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -2.5191 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 0.4577 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 -3.0532 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -2.2165 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -2.8606 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 -1.3244 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 -0.2232 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 1.5015 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 -1.2696 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 2.5303 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 2.4445 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 0.1729 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 -0.0055 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -1.2809 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7104 -0.2837 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2828 -0.4468 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 1.9884 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 3.3722 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2915 2.1110 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3597 -1.0327 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9964 0.6648 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 1.9206 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8004 0.2084 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 -1.6438 -2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3091 -2.1890 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -2.7594 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8544 1.4537 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8555 0.4611 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9486 -0.6654 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 0.2220 -3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0381 3.5289 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8172 2.7372 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4418 2.9197 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 1.3137 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 70 1 0 0 0 0 2 21 2 0 0 0 0 3 25 1 0 0 0 0 3 74 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

4.2 InChl

InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1

4.3 InChlKey

IQDIERHFZVCNRZ-LRCDAWNTSA-N

4.4 Canonical SMILES

CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O

4.5 lsomeric SMILES

C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.74487 -3.9405 0 0
M  V30 2 C 6.74475 -2.91939 0 0
M  V30 3 C 7.58757 -2.43266 0 0
M  V30 4 C 7.58745 -1.45939 0 0
M  V30 5 C 6.74451 -0.972859 0 0
M  V30 6 C 6.7444 0.000408207 0 0
M  V30 7 C 5.90146 0.48694 0 0
M  V30 8 C 5.9014 1.46082 0 0
M  V30 9 C 5.05853 1.94745 0 0
M  V30 10 C 4.21521 1.46071 0 0
M  V30 11 C 4.21527 0.486838 0 0
M  V30 12 C 5.05865 0.000204146 0 0
M  V30 13 C 5.05877 -0.973064 0 0
M  V30 14 N 5.9017 -1.4596 0 0
M  V30 15 C 5.90182 -2.43286 0 0
M  V30 16 C 3.37245 0.000102088 0 0
M  V30 17 C 2.52907 0.486736 0 0
M  V30 18 C 2.52901 1.46061 0 0
M  V30 19 C 1.68563 1.94725 0 0
M  V30 20 C 0.842816 1.46051 0 0
M  V30 21 O -0.0232552 1.96043 0 0
M  V30 22 C 0.842875 0.486634 0 0
M  V30 23 C 1.68575 -1.54198e-16 0 0
M  V30 24 C 1.68575 -0.973268 0 0
M  V30 25 C 0.842875 -1.4599 0 0
M  V30 26 C 0 -0.973268 0 0
M  V30 27 C -0 -0 0 0
M  V30 28 O -0.884302 -1.48382 0 0
M  V30 29 C 2.55177 -0.5 0 0
M  V30 30 C 7.7655 0.000531812 0 0
M  V30 31 O 7.25484 0.884772 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 14
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 30
M  V30 10 1 6 31
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 18
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 11 16
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 16 17
M  V30 23 1 17 23
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 2 20 21
M  V30 28 1 20 22
M  V30 29 1 22 27
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 23 29
M  V30 33 1 24 25
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 26 28
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
暗紫贝母	Unibract Fritillary	Fritillaria unibracteata
贝母	Bulb of Fritillary	Bulbus Fritillariae
草乌叶	Kusnezoff Monkshood Leaf	Folium Aconiti Kusnezoffii
川贝母	Bulb of Tendrilleaf Fritillary	Bulbus Fritillariae Cirrhosae
地耳草	all - grass of Japanese St. Johnswort	Herba Hyperici Japonici
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
甘肃贝母	Przewalsk Fritillary	Fritillaria przewalskii
杭白芷	Taiwan Angelica Equivalent plant: Angelica dahuric	Angelica taiwaniana
九里香	Common Jasminorange Equivalent plant: Murraya pani	Murraya paniculata [Syn. Chalcas paniculata]
棱砂贝母	Delavay Fritillary	Fritillaria delavayi

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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