3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
4.2954 -0.1744 -0.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 0.0138 0.4180 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 -2.2546 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5163 -0.0015 -0.8358 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 -0.1865 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 0.7472 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 0.7208 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0276 -0.9144 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1045 -0.0036 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6305 0.5246 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 -0.7614 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 1.6281 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 -0.9437 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6802 1.4458 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 0.1599 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 -0.7864 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 0.7808 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4237 1.7542 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 0.8514 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 1.7866 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 0.3247 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9689 -1.0102 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6934 -1.9252 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7383 -0.9831 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3664 0.5710 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 -1.6226 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 2.6355 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 2.3147 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 -3.0406 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8916 -2.4220 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0499 0.8136 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9297 -0.9174 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 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 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(morpholin-4-ylmethyl)benzene-1,2-diamine
4.2 InChl
InChI=1S/C11H17N3O/c12-10-2-1-9(7-11(10)13)8-14-3-5-15-6-4-14/h1-2,7H,3-6,8,12-13H2
4.3 InChlKey
SJVVMEBKHHZICW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CC2=CC(=C(C=C2)N)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
