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
-2.8126 3.3791 -0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3528 1.7016 0.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4034 -2.1009 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0892 -2.4431 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 -2.3554 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 -2.1477 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9481 -1.9945 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 -2.4976 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1956 -2.2050 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 -2.2703 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4859 -1.7733 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 2.3544 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 2.0460 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 1.4168 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6965 -1.4964 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0057 -0.6964 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5528 2.9160 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2914 1.6902 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2428 0.7477 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 2.5739 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2145 3.1548 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3929 -1.0470 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 -2.6991 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0014 -1.8582 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0865 -3.5024 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6321 -3.4122 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5037 -1.7726 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -2.7144 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -1.0866 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9102 -0.9410 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0556 -2.5794 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 -1.9503 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 -3.5616 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0847 -1.6453 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2713 -3.2645 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 -2.8039 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4587 -0.7074 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3402 -1.9480 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6485 -2.3367 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1312 3.3985 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 2.2471 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2355 0.9896 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3240 2.1902 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 1.5724 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 0.3882 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4502 -1.4668 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2616 -0.8113 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 -1.0935 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 3.9692 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4103 2.7844 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5662 2.7169 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2427 1.0360 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7555 3.8491 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4996 3.3494 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4747 2.1313 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 20 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 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 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 15 2 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 2 0 0 0 0
18 51 1 0 0 0 0
19 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 (6Z,9Z)-octadeca-6,9-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/h10-11,13-14H,3-9,12,15-18H2,1-2H3/b11-10-,14-13-
4.3 InChlKey
AKCKWBLFZNXDLY-XVTLYKPTSA-N
4.4 Canonical SMILES
CCCCCCCCC=CCC=CCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCCCCC/C=C\C/C=C\CCCCC(=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
