CAS号:19773-24-1-贝母辛 - Peimisine-科华智慧

1. 主信息

英文名:	Peimisine
中文名:	贝母辛
CAS编号:	19773-24-1
化学分子式：	C₂₇H₄₁NO₃
化学分子量：	427.6 g/mol
SMILES：	CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1
来源：	贝母浙贝
结构类型：	其他生物碱类
其它名称或标识：	peimisine peimissine

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	10mg	HPLC≥98%	520	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 72 77 0 1 0 0 0 0 0999 V2000 -2.9985 -0.2953 -0.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 -2.3269 -1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9059 1.3910 -0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0749 0.3275 1.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 0.1421 0.5690 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7807 -1.0320 -0.2316 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6985 0.6692 -0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4664 -1.2626 0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1817 1.0955 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 0.1574 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 -0.5348 -0.0336 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4328 -0.5460 0.5601 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5572 -2.1037 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -2.2124 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 0.5089 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2905 1.7910 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8852 -1.9997 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -0.3740 1.5731 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0973 -1.7334 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -0.1470 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6604 0.3674 0.7080 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4911 1.2209 -1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 -0.2683 -0.6434 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 2.1850 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 0.9823 0.3609 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1231 0.5218 -1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 1.9593 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 -1.6689 2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6221 0.6002 -1.3885 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8488 1.0918 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3577 1.4936 -2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -0.2246 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 -0.7168 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -1.7128 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 1.7926 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 1.6568 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -0.8875 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -3.1489 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.7649 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 -2.9805 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 -2.6713 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 2.6814 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 1.4587 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 -2.3782 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -2.6637 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 0.2446 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 1.4213 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7623 -1.0145 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 0.1368 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 1.5884 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 0.4642 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 2.0635 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 -1.3079 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7131 2.7256 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1147 2.9028 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 0.6076 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 0.0428 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 1.5250 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 2.6450 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 2.1458 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 2.2437 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -2.3757 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 -2.1659 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0681 -1.4521 2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2164 0.7313 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0421 -0.4120 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 2.1567 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9123 1.0015 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4893 0.6132 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9820 2.5218 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2315 1.1212 -3.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4305 1.5172 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 3 25 1 0 0 0 0 3 69 1 0 0 0 0 4 21 1 0 0 0 0 4 30 1 0 0 0 0 4 65 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 15 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 28 1 0 0 0 0 18 46 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one

4.2 InChl

InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1

4.3 InChlKey

KYELXPJVGNZIGC-GKFGJCLESA-N

4.4 Canonical SMILES

CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1

4.5 lsomeric SMILES

C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1

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 2.00457e-15 -1.74443 0 0
M  V30 2 C 0.503574 -0.872217 0 0
M  V30 3 C 1.51072 -0.872217 0 0
M  V30 4 C 2.0143 7.70988e-16 0 0
M  V30 5 C 1.51072 0.872217 0 0
M  V30 6 C 2.18464 1.62067 0 0
M  V30 7 C 3.10471 1.21103 0 0
M  V30 8 O 2.99944 0.209398 0 0
M  V30 9 C 3.1052 2.1716 0 0
M  V30 10 C 3.93678 2.6512 0 0
M  V30 11 C 4.76835 2.17075 0 0
M  V30 12 C 6.43151 2.1699 0 0
M  V30 13 C 7.26358 2.64951 0 0
M  V30 14 C 8.09466 2.16905 0 0
M  V30 15 O 8.96095 2.66858 0 0
M  V30 16 C 8.09417 1.20848 0 0
M  V30 17 C 8.9253 0.728125 0 0
M  V30 18 C 8.92487 -0.231841 0 0
M  V30 19 C 8.0933 -0.711449 0 0
M  V30 20 C 7.26216 -0.231092 0 0
M  V30 21 C 7.26259 0.728873 0 0
M  V30 22 C 6.43101 1.20933 0 0
M  V30 23 C 5.59944 0.729723 0 0
M  V30 24 C 4.76786 1.21018 0 0
M  V30 25 C 3.93579 0.730572 0 0
M  V30 26 C 3.93515 -0.269428 0 0
M  V30 27 C 6.39634 0.229263 0 0
M  V30 28 O 9.79686 -0.735808 0 0
M  V30 29 C 1.97524 2.60581 0 0
M  V30 30 N 0.503574 0.872217 0 0
M  V30 31 C 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 31
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 30
M  V30 9 1 6 7
M  V30 10 1 6 29
M  V30 11 1 7 25
M  V30 12 1 7 8
M  V30 13 1 7 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 24
M  V30 17 1 11 12
M  V30 18 1 12 22
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 16
M  V30 23 1 16 21
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 18 28
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 21 27
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 2 24 25
M  V30 35 1 25 26
M  V30 36 1 30 31
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
贝母	Bulb of Fritillary	Bulbus Fritillariae
川贝母	Bulb of Tendrilleaf Fritillary	Bulbus Fritillariae Cirrhosae
华西贝母	Huaxi Fritillary	Fritillaria siechuanica
芦根	Reed rhizome	Rhizoma Phragmitis
宁夏贝母	Ningxia Fritillary	Fritillaria taipaiensis var. ningxiaensis
平贝母	Ussuri Fritillary Bulb	Bulbus Fritillariae Ussuriensis
使君子	fruit of Rangooncreeper	Fructus Quisqualis
天仙藤	Dutchmanspipe Vine	Herba Aristolochiae
新疆贝母	Sinkiang Fritillary	Fritillaria walujewii
伊贝母	Sinkiang Fritillary Bulb	Buibus Fritillariae Pallidiflorae

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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