3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-4.5477 -0.0286 -0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7116 -0.2963 -0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -0.5380 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2439 -1.7556 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4113 0.7606 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5897 -1.4677 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 0.8805 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9358 -1.2193 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7087 1.1278 0.0042 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5930 -2.1422 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 1.2196 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 -2.3557 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7425 2.4977 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0960 -1.9855 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 2.4502 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3067 -0.4856 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2752 1.8738 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 0.3672 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 -1.1922 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4619 2.2891 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 -0.7954 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 -2.6605 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3366 -1.5861 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0578 1.5848 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 0.5643 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1873 -2.3649 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 -1.6928 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5445 0.7424 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 1.8023 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6118 -2.0399 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 1.3732 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 -1.4199 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -3.0809 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 0.4216 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 1.4217 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6932 -3.4149 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4801 -1.8010 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9421 2.8110 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 3.2917 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -2.5361 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8350 -2.3263 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 3.4934 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9450 1.9715 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 -0.1310 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2854 -0.3548 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3740 2.3984 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1792 2.1195 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 0.1137 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 0.1287 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 -2.1653 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 -0.4403 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8146 -0.9464 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8811 3.2152 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7008 2.0749 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4166 2.4505 -0.1208 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 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 19 1 0 0 0 0
8 30 1 0 0 0 0
9 20 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyclododecyl-2,6-dimethylmorpholine
4.2 InChl
InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3
4.3 InChlKey
JMXKCYUTURMERF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)C)C2CCCCCCCCCCC2
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
