3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
9.5007 1.0518 0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9977 2.1272 -0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 -0.5117 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 -1.5582 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -0.7392 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1332 -1.3169 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9336 0.3413 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 -2.3835 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0430 0.4350 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6674 0.1533 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6338 1.7814 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3265 0.1597 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0773 -1.1950 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0171 2.1108 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 -2.1301 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -1.4366 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5808 3.4314 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2897 1.2333 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3024 -1.9030 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 -1.6638 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5056 2.0130 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 -0.5161 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 0.4838 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 -1.5628 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 -2.5528 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8898 -0.7329 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3224 -1.7271 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7832 -0.3220 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 -1.3200 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9990 0.3274 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5452 1.3298 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 -2.4095 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4756 -3.3731 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9639 0.4140 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7350 -0.3673 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7462 0.1842 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9787 0.9581 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6913 1.8007 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9377 2.5801 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7348 -0.8103 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2631 0.1900 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0742 -1.2542 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7304 -2.0021 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7149 1.3068 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9615 2.1381 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 -2.1472 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5921 -1.4335 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6869 3.4226 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9255 4.2640 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5671 3.6145 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1874 -1.8922 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7395 -1.6714 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4189 1.7555 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1880 3.0154 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7146 1.9807 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 2 0 0 0 0
15 46 1 0 0 0 0
16 20 2 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (9E,11E)-octadeca-9,11-dienoate
4.2 InChl
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-11H,3-7,12-18H2,1-2H3/b9-8+,11-10+
4.3 InChlKey
KVIWYYOMPLJRMC-BNFZFUHLSA-N
4.4 Canonical SMILES
CCCCCCC=CC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCCC/C=C/C=C/CCCCCCCC(=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
