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
2.8852 2.2835 -0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 -0.3507 0.3524 N 0 0 2 0 0 0 0 0 0 0 0 0
1.3446 0.6454 0.4096 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -0.0304 -0.7425 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0333 -1.0215 -0.7632 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7238 1.4310 -0.6324 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9176 -0.7636 0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2478 1.6003 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 -2.4640 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 2.4240 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6907 -1.7302 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 0.5804 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 -2.7573 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8834 2.0309 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 -1.6958 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 1.0946 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6805 0.0502 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3330 -1.3268 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7712 -0.1265 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5347 -0.8282 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1658 1.6557 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 -0.8841 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6333 2.6251 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 1.4112 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 -3.1930 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0491 -2.6022 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 2.4464 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 3.4398 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 -1.8559 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3500 -1.9475 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9928 0.3352 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9205 0.4842 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9800 -3.7603 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -2.7607 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4398 2.1742 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7572 2.6907 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 -2.7205 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5631 0.3761 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 0.0510 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 -2.0582 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 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 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 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,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one
4.2 InChl
InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6,11-13,15H,2-5,7-10H2/t11-,12+,13+,15-/m0/s1
4.3 InChlKey
WUVYENIUARJBNM-JLNYLFASSA-N
4.4 Canonical SMILES
C1CC2CN3C(C=CCC3=O)C4C2N(C1)CCC4
4.5 lsomeric SMILES
C1C[C@H]2CN3[C@H](C=CCC3=O)[C@@H]4[C@H]2N(C1)CCC4
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 |
| 槐花 |
flower bud of Japanese pagodatree |
flos Sophorae |
| 苦豆子 |
Foxtail-like Sophora |
Sophora alopecuroides |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
7. 相关靶点
8. 相关疾病
