3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 64 0 1 0 0 0 0 0999 V2000
-1.6852 0.0673 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 -1.5601 0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 1.4458 0.1836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0271 1.6824 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1125 0.7842 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 1.0353 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 0.1875 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9874 0.4291 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3898 2.3668 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0980 -0.3637 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4635 -0.0635 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9666 0.6757 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7133 1.9410 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6186 -0.8103 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2876 0.2332 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2881 -0.1693 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 -0.3656 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9803 -0.5302 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6610 -0.5520 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6185 -0.9745 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1033 -1.2424 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9799 -1.3846 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4557 -0.9948 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9234 -1.8374 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 1.5946 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0477 1.4720 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3183 2.7337 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 0.9451 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 -0.2703 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7560 2.0964 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 0.8303 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3446 -0.8746 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 0.4053 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2196 1.4998 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9658 0.1686 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 3.4019 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4286 2.3263 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8862 -1.4369 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1185 -0.1095 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4393 -0.3277 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 1.0150 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4849 2.7000 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6513 -0.5293 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4186 -1.8885 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1483 -0.5941 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7205 1.0486 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4131 0.6581 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8844 -1.0146 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9671 -0.8605 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1688 0.5502 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5447 -1.3740 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0838 0.2987 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1842 -1.8136 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7459 -0.1474 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9097 -2.3211 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1331 -0.8938 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4303 -0.5417 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8554 -2.2001 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4694 -1.3635 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6944 0.0734 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2437 -1.5121 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5164 -2.7017 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0942 -1.0344 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8910 -2.1247 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 42 1 0 0 0 0
14 18 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 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C22H40O2/c1-3-5-7-9-10-11-12-13-15-17-21-19-18-20(22(23)24-21)16-14-8-6-4-2/h18,21H,3-17,19H2,1-2H3/t21-/m0/s1
4.3 InChlKey
PNTFVBMYNOKWQP-NRFANRHFSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC1CC=C(C(=O)O1)CCCCCC
4.5 lsomeric SMILES
CCCCCCCCCCC[C@H]1CC=C(C(=O)O1)CCCCCC
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
