3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-1.1903 -1.5425 0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 -1.4359 -1.7222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 -0.7512 0.2060 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1251 1.1389 -0.6821 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 2.6724 1.8406 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3991 -0.5969 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 -0.4330 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9572 0.8191 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8519 0.9836 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -2.1025 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9347 -2.2434 1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 2.4910 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2311 -1.2768 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9524 -0.4845 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4322 -0.4342 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 0.5474 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0227 1.6292 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 0.6477 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 1.6794 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6796 -1.3077 -3.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 -0.7622 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 -1.3279 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 -1.1586 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 -0.4843 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 1.5428 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9274 0.8746 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 1.1611 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 1.7171 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 -2.3215 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3793 -2.8616 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5553 -3.2701 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 -2.1088 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8199 2.7085 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6254 2.5887 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9801 3.2539 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -1.4413 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 -0.2486 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 0.5224 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 0.7538 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1076 2.5177 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 3.4571 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 2.6378 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 -2.1904 -3.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 -0.4342 -3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 -1.3130 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 17 1 0 0 0 0
5 41 1 0 0 0 0
5 42 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 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]aniline
4.2 InChl
InChI=1S/C15H25N3O2/c1-17-7-9-18(10-8-17)6-3-11-20-15-12-13(16)4-5-14(15)19-2/h4-5,12H,3,6-11,16H2,1-2H3
4.3 InChlKey
DDWYYSNSEJHVFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CCCOC2=C(C=CC(=C2)N)OC
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
