CAS号:125-15-5-番木鳖次碱 - Vomicine-科华智慧

1. 主信息

英文名:	Vomicine
中文名:	番木鳖次碱
CAS编号:	125-15-5
化学分子式：	C₂₂H₂₄N₂O₄
化学分子量：	380.4 g/mol
SMILES：	CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=C3C=CC=C6O)C1
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	5mg	HPLC≥98%	1280	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 52 57 0 1 0 0 0 0 0999 V2000 1.5356 2.9828 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 -2.7321 1.6672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 2.8045 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 1.0650 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 0.9910 -0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 -1.9354 -0.6105 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0358 0.4813 -0.1846 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0991 -1.0745 -0.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6922 1.2142 0.9413 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0237 0.5168 1.2773 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7489 2.7098 0.5929 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6320 -0.8213 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 -1.2879 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 -1.6245 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 -1.8209 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -0.0848 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 3.2739 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 0.4502 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 2.3345 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -1.5713 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7266 -0.8680 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -2.4943 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 1.5502 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 -0.0563 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 2.9324 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 -2.4785 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -1.2663 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -3.1906 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 0.7649 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 1.1581 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 1.0964 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 3.2736 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6060 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 -1.4629 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 -1.5609 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -2.9042 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 4.1292 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 3.6413 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 -2.1567 -2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -0.5300 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 -0.7191 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 -1.1888 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 -3.4419 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 1.4553 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 3.3333 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 3.5861 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2537 -3.4125 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 -1.2774 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1939 -3.1137 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 -3.9977 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 -3.4954 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 1.7558 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 4 52 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,10S,22R,23R,24S)-15-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14(19),15,17-tetraene-12,20-dione

4.2 InChl

InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1

4.3 InChlKey

ZMTYENXGROJCEA-LNKPQSDASA-N

4.4 Canonical SMILES

CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=C3C=CC=C6O)C1

4.5 lsomeric SMILES

CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.0104125 1.36742 0 0
M  V30 2 N 0.461507 0.549954 0 0
M  V30 3 C 1.16855 0.674592 0 0
M  V30 4 C 1.79028 0.315595 0 0
M  V30 5 C 2.0358 -0.359059 0 0
M  V30 6 C 2.03562 -1.26825 0 0
M  V30 7 C 1.2482 -1.72245 0 0
M  V30 8 C 0.461428 -1.26793 0 0
M  V30 9 C 0.461609 -0.358745 0 0
M  V30 10 C 1.24856 0.0954563 0 0
M  V30 11 O 1.24892 1.87429 0 0
M  V30 12 C -3.13643e-05 -0.71794 0 0
M  V30 13 C -0.493686 -1.43938 0 0
M  V30 14 C -0.33262 -2.29858 0 0
M  V30 15 O 0.388818 -2.79223 0 0
M  V30 16 C 1.24802 -2.63117 0 0
M  V30 17 C 2.03526 -3.08568 0 0
M  V30 18 C 2.82221 -2.63148 0 0
M  V30 19 O 3.5924 -3.07632 0 0
M  V30 20 N 2.82239 -1.72276 0 0
M  V30 21 C 3.60982 -1.26856 0 0
M  V30 22 C 3.61 -0.359373 0 0
M  V30 23 C 4.39742 0.0948287 0 0
M  V30 24 C 5.1842 -0.359686 0 0
M  V30 25 C 5.18401 -1.26888 0 0
M  V30 26 C 4.39706 -1.72308 0 0
M  V30 27 O 4.397 -2.61249 0 0
M  V30 28 C 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 28
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 22
M  V30 8 1 5 6
M  V30 9 1 6 20
M  V30 10 1 6 7
M  V30 11 1 7 16
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 12
M  V30 15 1 9 10
M  V30 16 2 10 11
M  V30 17 2 12 13
M  V30 18 1 12 28
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 18 20
M  V30 26 1 20 21
M  V30 27 1 21 26
M  V30 28 2 21 22
M  V30 29 1 22 23
M  V30 30 2 23 24
M  V30 31 1 24 25
M  V30 32 2 25 26
M  V30 33 1 26 27
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
金樱子	fruit of Cherokee Rose	Fructus Rosae laevigatae
橘红	Citri Exocarpium Rubrum	-
马钱子	Nux Vomica	Semen Strychni
山竹子	Manyflower Garcinia	Garcinia multiflora

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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