3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
1.5999 -2.5052 -0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 -3.7048 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1986 0.0083 -0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 2.6563 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7926 2.6016 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 0.4619 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 -0.2592 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 1.8607 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8512 0.4623 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8416 -0.2299 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 1.8803 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 -1.6735 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6085 2.5596 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8939 -1.6226 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 -2.3426 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0988 0.5392 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 -0.1531 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0470 2.0406 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0275 2.6142 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3128 0.5883 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 1.9729 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 -3.3815 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 -4.3735 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 3.6489 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8436 -2.1496 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 3.6152 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2852 -1.2215 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 3.7025 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2721 0.0789 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 2.5539 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 -3.0827 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 -4.4079 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 -3.3604 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 -4.1296 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -5.4511 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7370 -4.1046 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
12 15 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
4.2 InChl
InChI=1S/C18H13NO4/c1-22-13-8-11-14-12(19-18(21)16(11)20)7-9-5-3-4-6-10(9)15(14)17(13)23-2/h3-8H,1-2H3,(H,19,21)
4.3 InChlKey
BAGGDUOPTSQTHD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C3C(=C1)C(=O)C(=O)NC3=CC4=CC=CC=C42)OC
4.5 lsomeric SMILES
-
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 |
| 白屈菜 |
Chelidonii Herba |
- |
| 白药子 |
Radix Stephaniae Cepharanthae. |
- |
| 番荔枝 |
Custard Apple |
Annona squamosa |
| 松节 |
Knotty pine wood, Pine nodular branch |
Lignum Pini Nodi |
| 鱼腥草 |
all-grass of Heartleaf Houttuynia |
Herba Houttuyniae |
| 远志 |
Thinleaf Milkwort Equivalent plant: Polygala sibir |
Polygala tenuifolia |
| 竹叶菊 |
Falsenettleleaf Pepper |
Piper boehmeriaefolium |
7. 相关靶点
8. 相关疾病
