3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-2.5755 -0.5980 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 -1.5361 -0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3221 0.4828 0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9850 -0.3821 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -1.4651 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2188 -0.5380 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 0.1936 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6330 -0.3870 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3918 -0.0848 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 -2.2684 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2428 -0.8795 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7428 -1.9540 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0251 0.5138 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5130 0.6414 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7284 0.6378 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0399 1.4246 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3517 -0.0248 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4230 1.5432 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7348 0.0938 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2705 0.8778 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4241 1.5011 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9988 2.2076 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1001 1.0513 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4266 -2.2268 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6838 0.0204 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1124 -1.3738 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 0.7639 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 -3.1051 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 -2.5622 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 1.4007 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 1.4446 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7963 0.3708 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8163 1.0699 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2216 -0.3413 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3895 1.9453 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9459 -0.6403 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8402 2.1530 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3949 -0.4248 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3474 0.9698 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5084 2.8343 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 24 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 23 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 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 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 3 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(5-phenylmethoxy-1H-indol-2-yl)methyl]prop-2-yn-1-amine
4.2 InChl
InChI=1S/C19H18N2O/c1-2-10-20-13-17-11-16-12-18(8-9-19(16)21-17)22-14-15-6-4-3-5-7-15/h1,3-9,11-12,20-21H,10,13-14H2
4.3 InChlKey
YFPNAYXYKXAKJC-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CCNCC1=CC2=C(N1)C=CC(=C2)OCC3=CC=CC=C3
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
