3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 1 0 0 0 0 0999 V2000
0.8488 2.6768 2.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2249 -0.8016 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 -1.2272 1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 2.5304 1.5030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4747 2.6905 1.0770 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5555 1.2000 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 4.0092 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0925 0.8126 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 4.1749 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8046 -0.5204 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 3.8083 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 3.1862 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 1.8291 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -2.0425 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 0.6606 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 0.4425 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9572 -0.0629 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 -1.3638 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2527 -2.4707 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4644 -2.7987 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4411 -3.5438 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 -3.2770 1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4139 -2.3718 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 -2.9531 -2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 -2.1090 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8886 -2.4787 -2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 3.3530 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0603 1.8347 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 0.4262 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3799 1.2104 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 4.1801 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 4.8231 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 0.7760 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8046 1.5747 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 4.6157 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8568 3.9763 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 3.8275 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3779 3.1623 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 1.7975 -2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -2.1459 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -2.8784 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8325 -2.0449 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7353 -0.2290 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 -0.2370 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 1.3560 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7340 0.6714 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2243 -1.6425 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6177 -2.2249 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 -3.3592 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 -2.6751 2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 -4.3985 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1109 -3.8667 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 -3.4886 2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 -1.7101 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 -4.0141 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 -2.8844 -2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 -1.2314 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 -1.4182 -3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 -3.0444 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7391 -2.6267 -2.1767 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 10 1 0 0 0 0
2 14 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
9 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate
4.2 InChl
InChI=1S/C23H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-21)19-20-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
4.3 InChlKey
WBYKJDXNMZXEMM-JEBPEJKESA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCC1C(O1)CCC(=O)OC
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1C(O1)CCC(=O)OC
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
