3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
5.4146 1.3667 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 0.9263 1.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6442 1.0631 -0.8474 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 1.4945 0.2832 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6636 0.2721 -0.2655 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4523 2.5549 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7390 -0.9771 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 2.2380 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9939 2.1502 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 1.8263 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6293 -1.9656 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5232 1.7781 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4404 -1.9446 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9079 1.5105 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3454 -2.9380 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0853 -2.2961 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9904 1.3772 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0423 -3.3036 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 -2.6248 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 1.1186 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3748 -3.6269 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4947 1.4538 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7054 0.1159 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4296 3.5083 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 2.6953 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 -1.4762 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7643 -0.7510 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 3.0172 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 1.2897 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2656 1.3764 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 3.1012 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6717 2.5760 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3703 0.8614 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8304 -2.7298 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 2.7287 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 0.9965 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 -1.1775 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 2.3238 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 0.5939 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0950 -3.4272 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6960 -3.7288 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 -1.8017 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 -1.5108 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7404 0.5435 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 2.2991 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6846 -4.0941 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 -3.7828 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 -1.8563 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9888 -2.1217 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 -4.3917 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6975 -4.1262 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2423 -3.1194 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1778 0.7476 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 20 1 0 0 0 0
2 53 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 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
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 34 1 0 0 0 0
12 14 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 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[3-[(E)-oct-2-enyl]oxiran-2-yl]octanoic acid
4.2 InChl
InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+
4.3 InChlKey
FBUKMFOXMZRGRB-JXMROGBWSA-N
4.4 Canonical SMILES
CCCCCC=CCC1C(O1)CCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C/CC1C(O1)CCCCCCCC(=O)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
