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
-5.0888 1.7273 -0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3725 0.0796 2.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 1.3172 -0.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 -0.8017 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -1.0737 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 -0.7281 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 -1.1109 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0159 -0.3693 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 -0.2607 0.8876 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2168 -1.4156 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 -0.1984 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2057 0.9293 0.1742 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2771 -0.3512 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4941 -1.4199 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5293 0.1029 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9627 0.9631 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0433 0.5420 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8473 0.1877 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0367 0.4104 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8484 1.4700 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 0.1442 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 -1.5910 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 -2.0294 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2138 -0.2940 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6698 0.0227 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9581 -1.6894 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -1.8744 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1513 -0.1478 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 -1.1470 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8127 0.5621 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1894 -1.1712 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 -2.4209 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2532 -0.7577 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 0.6088 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5210 -1.1163 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8013 1.5484 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7896 -2.3620 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -0.6806 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 1.0464 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4564 -0.0181 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9048 -0.0644 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4069 1.4406 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0052 -0.7485 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7717 0.9829 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2462 0.2004 2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2486 -0.3477 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6960 1.5692 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6842 2.2517 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 45 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z,4R,5S)-3-dodec-11-enylidene-4-hydroxy-5-methyloxolan-2-one
4.2 InChl
InChI=1S/C17H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,13-14,16,18H,1,4-12H2,2H3/b15-13-/t14-,16-/m0/s1
4.3 InChlKey
FSPZHOXMDJHCKY-MSQWFZJVSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](/C(=C/CCCCCCCCCC=C)/C(=O)O1)O
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
