3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 1 0 0 0 0 0999 V2000
6.9197 -1.6801 0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3307 -0.2252 0.5435 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0405 0.4379 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 0.3323 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3146 0.0655 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 0.6986 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6114 0.0921 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 0.5734 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8816 -0.2625 0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0226 0.9426 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 0.7991 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1843 0.1805 -0.2809 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5682 1.1746 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3480 -0.4091 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8505 1.0436 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0769 1.4320 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8102 0.5652 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4970 -0.8982 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1715 -1.6907 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -3.1715 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 1.4612 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9439 -0.2189 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8649 0.9902 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 -0.6917 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1912 -0.9395 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 0.7487 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5871 1.7264 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 0.0465 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4923 -0.6024 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 1.1010 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6794 1.2258 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8540 -0.4550 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8273 0.2019 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 0.3020 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9370 1.9760 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 -0.2360 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 1.4339 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1883 1.2741 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4729 2.2081 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 0.5414 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9299 0.0279 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 1.6986 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3342 -1.5044 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5513 -0.0680 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2978 -0.0933 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7230 -1.8838 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2635 0.2137 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1929 0.1192 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3701 2.4781 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6893 0.9298 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8550 -1.2534 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4169 -1.0803 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2598 -1.5664 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8624 -1.3157 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7594 -3.3362 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1671 -3.5934 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3373 -3.7202 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 46 1 0 0 0 0
2 12 1 0 0 0 0
2 47 1 0 0 0 0
2 48 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
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 49 1 0 0 0 0
17 18 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
(Z,2S,3R)-2-aminooctadec-14-en-3-ol
4.2 InChl
InChI=1S/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h5-6,17-18,20H,3-4,7-16,19H2,1-2H3/b6-5-/t17-,18+/m0/s1
4.3 InChlKey
BPUUVXWJPCOCMG-FDICQLOXSA-N
4.4 Canonical SMILES
CCCC=CCCCCCCCCCCC(C(C)N)O
4.5 lsomeric SMILES
CCC/C=C\CCCCCCCCCC[C@H]([C@H](C)N)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
