CAS号:315-22-0-野百合碱 - Monocrotaline-科华智慧

1. 主信息

英文名:	Monocrotaline
中文名:	野百合碱
CAS编号:	315-22-0
化学分子式：	C₁₆H₂₃NO₆
化学分子量：	325.36 g/mol
SMILES：	CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
来源：	猪屎豆
结构类型：	吡咯类
其它名称或标识：	Monocrotaline Monocrotaline Hydrochloride (13alpha,14alpha)-Isomer Monocrotaline, (all-xi)-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≥99%	120	点击购买	-20℃	现货	-
科华智慧	100mg	HPLC≥99%	864	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 46 48 0 1 0 0 0 0 0999 V2000 0.6192 -0.8741 0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 1.8645 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 -0.5996 1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0532 1.4319 1.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 -2.3190 -1.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 1.3913 -1.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -0.2735 0.0816 N 0 0 2 0 0 0 0 0 0 0 0 0 2.6856 0.2149 -0.7373 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7308 -0.9790 -0.8838 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5914 -2.1696 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -1.5828 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 1.4660 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 0.7410 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 1.7641 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 -0.4219 0.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5930 -1.3408 0.7371 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3912 1.1050 0.2525 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0672 2.2780 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 -1.5807 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3133 -0.8866 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 1.4564 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -2.7229 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 2.0375 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 0.4662 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -1.0636 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -2.4953 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -3.0223 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -1.5000 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -2.2019 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 1.2047 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 0.3251 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 2.6359 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -0.8744 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 3.3373 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 2.1958 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 -1.9458 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 -0.3568 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 -0.7413 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 -3.2778 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 -3.3326 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 -2.6387 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 1.8895 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 3.0888 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 1.8961 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 -0.2684 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 2.3867 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 45 1 0 0 0 0 4 17 1 0 0 0 0 4 46 1 0 0 0 0 5 19 2 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

4.2 InChl

InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1

4.3 InChlKey

QVCMHGGNRFRMAD-XFGHUUIASA-N

4.4 Canonical SMILES

CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O

4.5 lsomeric SMILES

C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.363069 1.24489 0 0
M  V30 2 C -0.3229 0.56735 0 0
M  V30 3 C -0.886214 0.89724 0 0
M  V30 4 O -0.630917 1.82699 0 0
M  V30 5 O -1.539 0.901276 0 0
M  V30 6 C -2.10635 0.578376 0 0
M  V30 7 C -2.88735 1.02929 0 0
M  V30 8 C -3.65032 0.587922 0 0
M  V30 9 N -3.65583 -0.303671 0 0
M  V30 10 C -2.11187 -0.313217 0 0
M  V30 11 C -2.11738 -1.20508 0 0
M  V30 12 C -2.88035 -1.64644 0 0
M  V30 13 C -3.66134 -1.19553 0 0
M  V30 14 C -1.55407 -1.53497 0 0
M  V30 15 O -0.901276 -1.539 0 0
M  V30 16 C -0.333926 -1.2161 0 0
M  V30 17 O 0.343613 -1.90207 0 0
M  V30 18 C -0.00403589 -0.652789 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 C 1.8595 -0.510594 0 0
M  V30 21 O 0.685968 0.677539 0 0
M  V30 22 C 0.673503 -1.33876 0 0
M  V30 23 O 0.928799 -0.409008 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 19
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 5
M  V30 6 1 5 6
M  V30 7 1 6 10
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 13
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 14
M  V30 16 1 12 13
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 2 16 17
M  V30 20 1 16 18
M  V30 21 1 18 19
M  V30 22 1 18 22
M  V30 23 1 18 23
M  V30 24 1 19 20
M  V30 25 1 19 21
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
凹叶野百合	Crotalaria retusa Linn	-
澳洲屎豆	Yellow-flowering Pea	Crotalaria retusa
穿山龙	Ningpo Yam Rhizome	Rhizoma Dioscoreae Nipponicae
灯心草	pith of Common Rush	Medulla Junci
美丽猪屎豆	Beautiful Crotalaria	Crotalaria spectabilis
农吉利	Purpleflower Crotalaria Herb	Herba Crotalariae
午夜猪屎豆	Fiveleaf Crotalaria	Crotalaria quinquefolia
小猪屎豆	Small Rattle-box	Crotalaria nana
野百合	Purpleflower Crotalaria	Crotalaria sessiliflora
自消容	Caulis et Folium Crotalaria assamicae	-

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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