3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
4.7403 -1.7365 -0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 -0.7226 1.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1359 -0.9467 0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2309 0.8257 -0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9744 1.4521 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 0.8980 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4247 1.3987 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9999 -0.6791 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 -0.2024 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5253 -0.1002 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6818 0.7729 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 1.4894 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 0.9871 1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 -1.7579 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 1.3233 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 -0.3453 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4562 0.7434 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3783 -0.9251 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9997 -0.3808 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6378 -2.0942 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9459 2.5358 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 1.3228 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 1.2748 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 2.4808 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 -0.1756 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4461 -0.6715 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 2.3446 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 1.4397 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7539 -1.6358 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7799 -2.7317 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8755 2.1978 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7355 -0.7774 -2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9354 1.1716 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7462 -1.7966 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5444 -2.4124 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9319 -2.9304 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9311 -1.8540 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine
4.2 InChl
InChI=1S/C16H17NO3/c1-18-14-5-2-12(3-6-14)9-17-10-13-4-7-15-16(8-13)20-11-19-15/h2-8,17H,9-11H2,1H3
4.3 InChlKey
GUZQXEQOOYBPGT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNCC2=CC3=C(C=C2)OCO3
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
