3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
5.7972 1.4967 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9754 -0.6036 -0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0866 -0.0708 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2768 -0.4991 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 -1.9903 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5665 1.3854 1.1923 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7302 0.9644 -0.8592 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1313 -2.1226 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 -1.3075 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3235 -1.5271 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 -0.6912 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 -0.8489 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 2.3651 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1192 1.0901 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 -0.0706 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2558 -0.3225 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3822 0.4493 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7489 0.2553 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8204 1.1032 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1737 0.9448 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7983 -0.6737 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 -0.0819 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1977 -0.8712 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0234 -1.1124 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 -2.3705 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 -2.6361 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7992 1.6792 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0395 1.5693 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -3.1830 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 -1.8868 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0196 -1.5947 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 -0.2396 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5915 -2.5890 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2871 -1.2556 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 0.3680 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4368 -0.9765 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 -1.9139 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7607 -0.5209 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 2.3812 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 2.1107 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 3.3765 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1370 0.7097 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8616 0.5429 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4373 2.1382 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8874 -0.3707 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 1.0009 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2316 -0.0415 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4820 -1.3953 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1314 1.5175 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4378 0.1384 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6851 0.5330 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0295 -0.8040 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5312 2.1605 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9056 0.8126 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1295 1.2604 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5078 -0.0972 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9246 1.5579 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-dodecyl-2,6-dimethylmorpholine
4.2 InChl
InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17(2)20-18(3)16-19/h17-18H,4-16H2,1-3H3
4.3 InChlKey
SBUKOHLFHYSZNG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCN1CC(OC(C1)C)C
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
