3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-4.4271 -0.0413 0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9248 0.4621 -0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6374 0.0448 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 -2.0359 -0.6594 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 -0.8649 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 1.1984 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 -1.2237 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8693 0.7305 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 0.1439 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -0.9840 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4035 1.3752 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 -0.8845 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 1.4747 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5673 0.3448 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6219 0.2597 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2673 -0.3585 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 -1.7884 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 1.7297 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 1.8914 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6549 -1.8315 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1525 -1.8055 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5196 1.5953 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8684 0.1348 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0850 -1.9453 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 2.2744 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 2.4351 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 -2.9233 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 -1.9693 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 0.3489 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4222 -0.7385 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3359 1.0224 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 12 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-5-morpholin-4-ylaniline
4.2 InChl
InChI=1S/C11H16N2O2/c1-14-11-3-2-9(8-10(11)12)13-4-6-15-7-5-13/h2-3,8H,4-7,12H2,1H3
4.3 InChlKey
WGLBNSMEXOFRHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)N2CCOCC2)N
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
