3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-7.4814 -1.6490 0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6284 0.1739 1.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 -1.1837 -2.4845 O 0 5 0 0 0 0 0 0 0 0 0 0
1.1082 -2.5312 -2.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8346 -1.5644 -1.8133 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.1031 1.6648 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7439 1.0416 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2199 0.6225 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 2.0624 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6148 1.1912 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 1.4913 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7466 0.1686 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2428 0.4754 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7322 0.6972 2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9494 0.8268 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6046 -0.2509 2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 -0.8104 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1250 1.7140 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 -1.6219 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 -1.6361 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 -2.2049 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9419 -0.4045 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3187 1.7271 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 2.1206 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 2.4671 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 0.5625 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 0.2495 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0053 -0.1697 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2133 0.1477 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 2.5634 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8233 2.8426 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6162 1.6324 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8154 2.0108 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 2.3129 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7754 1.0816 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6912 0.6347 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -0.6527 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5326 1.6902 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6684 0.3516 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 0.8654 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1104 -0.1678 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0339 1.2224 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 0.2154 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 -0.3344 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0432 1.3520 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9557 2.7367 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7953 -2.4568 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0548 -1.0456 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6381 -2.1957 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 -3.2082 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5271 0.7212 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1615 2.3720 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4255 2.1067 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5916 -2.0144 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 54 1 0 0 0 0
2 22 2 0 0 0 0
3 5 1 0 0 0 0
4 5 2 0 0 0 0
5 17 1 0 0 0 0
6 7 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 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 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 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 22 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 2 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
M CHG 2 3 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
(9E,12Z)-10-nitrooctadeca-9,12-dienoic acid
4.2 InChl
InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/b11-8-,17-15+
4.3 InChlKey
LELVHAQTWXTCLY-XYWKCAQWSA-N
4.4 Canonical SMILES
CCCCCC=CCC(=CCCCCCCCC(=O)O)[N+](=O)[O-]
4.5 lsomeric SMILES
CCCCC/C=C\C/C(=C\CCCCCCCC(=O)O)/[N+](=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
