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
-2.1574 2.4045 -0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2549 0.8788 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 -1.4151 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 0.8258 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3511 -0.5249 -2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0637 -0.3589 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 0.6361 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 -1.5828 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 -0.5964 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 2.2152 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2124 -0.3778 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0047 1.4702 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 -2.8008 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -0.9827 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8108 -1.6045 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3144 1.0799 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2666 -2.8053 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8252 -0.1355 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 3.6741 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 -2.3739 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3555 1.6533 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 0.9100 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3895 -1.0355 -2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2237 -0.3251 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 3.0367 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8533 2.2484 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 0.5218 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 2.4152 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 -3.7343 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -1.9244 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 2.4128 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 -1.6286 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9447 1.7263 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 -3.7478 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 -0.4201 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7536 3.7681 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 4.5279 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 3.7114 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
1 31 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 5 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 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine
4.2 InChl
InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3
4.3 InChlKey
GNRXCIONJWKSEA-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCC12CCC(C3=CC=CC=C31)C4=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
