3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-3.5505 1.2759 0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2693 -2.8044 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5259 -1.4491 0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 4.8620 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 2.8176 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0959 0.6511 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 1.3246 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 2.8260 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 1.3799 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1178 -0.7739 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 3.4231 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 -1.4676 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3570 0.6191 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 0.6829 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 -0.7159 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 -1.4448 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 -0.7634 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5138 -2.8808 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 -1.3620 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 3.6404 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 -3.5107 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 -2.7499 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1690 1.6288 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3586 -3.4162 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0556 -1.7929 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 3.2580 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1849 3.0948 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 3.2650 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 4.5064 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 1.2171 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 -3.5791 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7454 -0.7825 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2461 3.1048 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 -4.5951 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8910 -3.2314 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9443 2.3720 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6401 0.7463 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 2.0566 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 -3.2736 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -3.0112 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1863 -4.4903 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9859 -2.3467 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 -0.8922 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3569 -2.4306 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 20 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 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
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-10-carbaldehyde
4.2 InChl
InChI=1S/C20H19NO4/c1-23-18-14-8-9-21(11-22)15-10-12-6-4-5-7-13(12)17(16(14)15)19(24-2)20(18)25-3/h4-7,10-11H,8-9H2,1-3H3
4.3 InChlKey
MFDBXVVOEUJCDS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C3=CC=CC=C3C=C4C2=C1CCN4C=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
7. 相关靶点
8. 相关疾病
