3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
0.0705 2.7048 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6312 -0.3075 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 2.2646 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 -3.1795 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 -3.1602 -0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0474 -0.9302 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5652 0.3192 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6113 -2.1244 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4019 -1.1531 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0011 0.3070 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6957 -0.9520 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 1.4061 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9860 -2.1719 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2911 -0.1026 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 -2.6169 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 1.1905 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 1.4868 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0983 -0.9663 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 1.4434 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8284 0.2210 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2617 3.3328 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3797 0.2356 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9882 2.7528 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5035 -3.1267 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 -4.1451 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 2.4758 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 -1.9092 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7386 2.3676 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9142 0.1900 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 2.6854 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7073 3.6043 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 4.2477 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 0.3224 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2141 -0.4414 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 1.2091 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 3.0893 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 3.6050 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5261 1.9814 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
12 16 2 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 20 2 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
4.2 InChl
InChI=1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20)
4.3 InChlKey
GYYIMUXZCUHECT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)OC)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 |
| 台湾胡椒 |
Taiwan Pepper |
Piper taiwanense |
| 竹叶菊 |
Falsenettleleaf Pepper |
Piper boehmeriaefolium |
7. 相关靶点
8. 相关疾病
