3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
3.2989 -1.0439 0.5113 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5152 -1.1270 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1404 0.0774 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 -2.4080 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 0.1633 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8387 -2.2191 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 -1.3081 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 1.3942 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 -0.5249 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 1.6712 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 0.6020 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7553 -0.9275 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 -2.2942 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9308 2.4117 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 -0.7528 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 2.9394 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 -2.5105 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3234 3.6682 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 -1.7441 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7798 3.9327 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1640 -2.8520 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 -3.1450 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0519 0.3788 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 1.0035 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 -3.1225 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0603 -2.1247 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 1.0266 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 0.2233 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0953 -0.0582 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 -0.8283 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2290 -1.8063 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 -2.9058 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 2.2405 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8690 -0.1488 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1499 3.1585 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 -3.2777 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 4.4395 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 -1.9105 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 4.9094 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene
4.2 InChl
InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3
4.3 InChlKey
GVPIXRLYKVFFMK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=C(C1)C3=CC=CC=C3CC4=CC=CC=C24
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
