3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 1 0 0 0 0 0999 V2000
3.7701 -1.8648 1.5515 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 -2.9531 -0.9450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3551 -3.0329 -1.0693 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 1.5086 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 2.3128 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6945 1.1094 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6862 2.6740 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8109 0.2796 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 3.4528 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9061 -0.1340 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 2.7035 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9783 -1.0280 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5621 -1.0710 0.3795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1988 1.4120 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 -1.8367 -0.5967 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9592 0.2250 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0305 -1.4989 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 -2.2584 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9402 2.0938 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1008 0.5997 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8730 3.2281 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 1.7187 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1355 2.0197 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 0.5425 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 1.7653 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 3.2900 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 0.8530 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 -0.6202 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 4.3836 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 3.7508 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4467 -0.6664 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3794 0.7646 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9446 2.5400 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 3.3471 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5014 -1.9075 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4731 -0.4846 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5435 -0.8850 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 1.4656 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -1.2131 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 0.1800 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5543 -0.6475 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5738 -2.0819 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7704 -2.1306 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7273 -1.3814 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4374 -2.9160 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2076 -2.7535 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7814 -3.5216 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 -2.7122 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 -3.1837 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 48 1 0 0 0 0
2 18 1 0 0 0 0
2 49 1 0 0 0 0
3 15 1 0 0 0 0
3 46 1 0 0 0 0
3 47 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
4.2 InChl
InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)14(16)13-17/h11-12,14-15,17-18H,2-10,13,16H2,1H3/b12-11+/t14-,15+/m0/s1
4.3 InChlKey
KWQIYZIHZCLRSR-AMXOMPAFSA-N
4.4 Canonical SMILES
CCCCCCCCCCC=CC(C(CO)N)O
4.5 lsomeric SMILES
CCCCCCCCCC/C=C/[C@H]([C@H](CO)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
