3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.1144 2.9145 -1.2594 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 1.1383 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 0.3469 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3545 0.4061 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 -1.4207 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 -1.9359 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 -0.8215 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 -0.9292 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0285 1.9526 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 0.8380 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 1.1850 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 -1.4691 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9308 -1.4373 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3962 0.1860 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6964 0.6668 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7028 -0.9686 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9535 -0.6520 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 1.8750 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 -2.2690 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -0.7170 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1770 -2.5510 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 -2.6085 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 1.3308 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 2.5106 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 1.7468 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 2.2270 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0490 -2.3790 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 -2.4738 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0989 0.5837 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4832 1.2940 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 -1.4808 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 -1.0725 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 3.4743 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 2.4365 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 10 2 0 0 0 0
4 8 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethanamine
4.2 InChl
InChI=1S/C16H17N/c17-11-16-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)16/h1-8,16H,9-11,17H2
4.3 InChlKey
YJCNPACNIAQKNY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC=CC=C2C(C3=CC=CC=C31)CN
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
