3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-6.9219 0.3885 -0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 -0.9375 0.2735 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.8684 -0.9291 -0.2463 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7314 0.2925 -0.1085 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6272 0.3458 0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4679 1.5670 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8804 1.6087 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6708 -2.1579 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -2.1351 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 0.3669 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 0.4466 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 0.5181 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2150 0.5976 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9383 -0.3351 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0305 0.8246 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3323 -0.3413 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 0.6687 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 0.7483 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1793 -1.5372 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8525 -0.9584 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 0.3194 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7712 0.3340 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 2.4585 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5071 1.6268 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 2.4954 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8635 1.7062 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6327 -2.2609 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2984 -3.0843 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7241 -2.0832 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 -3.0517 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7241 -2.1636 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7139 -2.1928 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 0.3480 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3703 1.1874 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2859 0.4614 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 0.5048 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1621 0.6108 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0493 -0.3234 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4398 -1.2818 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 1.7720 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 0.8475 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8585 0.5800 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2312 -0.3351 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5888 0.6529 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 0.7695 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6993 -2.4748 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3306 -1.5574 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1612 -1.4890 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 34 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 2 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-ol
4.2 InChl
InChI=1S/C17H29NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15?,16?,17-/m1/s1
4.3 InChlKey
ZBJGGLXQNXXXRO-CEQRNSKPSA-N
4.4 Canonical SMILES
CCCCC=CC=CC=CC1CCC(C(N1C)C)O
4.5 lsomeric SMILES
CCCC/C=C/C=C/C=C/C1CC[C@H](C(N1C)C)O
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
