3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-4.9717 -2.2962 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0588 -2.0712 0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 2.8567 1.6198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 -0.1903 -2.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -0.0837 -0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4430 0.0561 -0.2417 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 1.2801 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8550 1.3901 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9926 -0.9115 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 -0.0863 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 -0.7961 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 0.1330 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4140 1.3155 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 1.3561 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 -2.3257 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4045 -1.5199 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 -2.1781 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5010 -1.2710 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 2.1035 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 0.5678 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7045 0.5473 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6406 2.1240 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 1.7579 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2357 1.8785 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 2.0117 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2054 1.8884 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 -0.4810 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9036 -0.9967 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3333 0.3820 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2230 0.4816 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 -0.3481 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9136 -0.9395 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 0.6224 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 0.7193 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 -2.8275 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2732 -2.9269 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4991 -1.5273 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0643 -1.9941 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 -2.7000 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3539 -2.7941 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5935 -1.2196 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2303 -1.7610 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 -0.0613 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 2.7398 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 3.3332 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3292 0.0027 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
3 45 1 0 0 0 0
4 20 1 0 0 0 0
4 46 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 20 1 0 0 0 0
14 22 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5-bis(morpholin-4-ylmethyl)benzene-1,4-diol
4.2 InChl
InChI=1S/C16H24N2O4/c19-15-10-14(12-18-3-7-22-8-4-18)16(20)9-13(15)11-17-1-5-21-6-2-17/h9-10,19-20H,1-8,11-12H2
4.3 InChlKey
DGGCIZWVIVXHFR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CC2=CC(=C(C=C2O)CN3CCOCC3)O
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
