3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
4.5201 1.3590 -0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 0.7050 0.2338 N 0 0 1 0 0 0 0 0 0 0 0 0
1.2301 -0.8727 0.5567 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0465 -1.7876 0.0138 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0789 -0.3220 -1.6169 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8948 -0.5890 0.5270 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6946 -1.6327 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 -0.4388 -0.8458 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8407 0.8371 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 -1.9472 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -0.6575 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0471 1.8412 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1776 0.5148 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 0.8629 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 1.8389 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 -0.6259 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 0.7990 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 0.1157 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 -2.7085 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -0.1724 -2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9497 -0.6836 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 -2.4804 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5962 -1.6226 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0182 -1.2226 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3261 1.7917 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 0.8646 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 -1.9963 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 -2.9047 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -1.5952 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 -0.6578 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5619 2.7867 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0533 1.8235 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 0.4196 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1753 0.4930 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 1.7276 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5531 1.0547 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5181 2.0225 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 2.6586 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0939 -1.1378 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1036 0.2327 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-4-one
4.2 InChl
InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m0/s1
4.3 InChlKey
HQSKZPOVBDNEGN-NZBPQXDJSA-N
4.4 Canonical SMILES
C1CCN2CC3CC(C2C1)CN4C3CC(=O)C=C4
4.5 lsomeric SMILES
C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白羽扇豆 |
White Lupin |
Lupinus albus |
| 长梗郁李仁 |
Longpedicel Chinese Buscherry Seed |
Prunus japonica var. nakaii |
| 太子参 |
Heterophylly Falsestarwort Root |
Radix Pseudostellariae |
| 桃花 |
Peach Flower Equivalent plant: SHAN TAO HUA |
Prunus persica |
| 郁李仁 |
Chinese Dwarf Cherry Seed |
Semen Pruni |
7. 相关靶点
8. 相关疾病
