3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
2.9211 -1.0100 2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3306 0.7951 0.1772 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7592 0.0337 0.3982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 2.3119 0.6352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4980 1.1104 -1.4964 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8892 2.4402 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 2.0087 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 0.8447 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 1.2307 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 -0.0239 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 0.5713 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 -1.0841 -1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 -1.0059 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1768 -0.7711 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4026 -2.1802 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 -2.1740 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 -1.0298 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 -2.0677 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 3.2628 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 1.1909 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 2.6694 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3023 3.2607 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0512 1.8979 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 2.8746 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 1.6247 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2303 -0.1034 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 1.6691 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1781 0.9140 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 1.3861 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 0.5548 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 -1.1570 -2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0419 -0.7987 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 -1.5805 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 -3.0194 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3784 -2.9960 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3423 -0.3309 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1899 -2.2016 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4621 -2.7964 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
11 14 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
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13+/m0/s1
4.3 InChlKey
ZVTFRRVBMAUIQW-QWHCGFSZSA-N
4.4 Canonical SMILES
C=CCCN1CC2CC(C1)C3=CC=CC(=O)N3C2
4.5 lsomeric SMILES
C=CCCN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2
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 |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
7. 相关靶点
8. 相关疾病
