3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 0 0 0 0 0 0999 V2000
6.7397 -1.0126 0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9104 0.4082 -1.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 0.7955 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4977 0.7069 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 0.0905 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6461 1.4755 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2895 0.2729 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 1.3724 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 -0.4471 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 2.1064 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 0.0842 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7601 -0.7744 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9611 1.5321 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6827 -2.2537 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 -0.2705 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4961 -3.1162 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0279 -0.9702 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 0.3643 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0742 1.8528 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 1.0983 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 -0.3476 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 -0.9776 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 0.4940 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3635 2.5314 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7891 1.0923 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1580 -0.1014 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 1.3427 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 1.8005 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 0.3191 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6161 -0.0633 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2520 -1.5200 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1973 3.1653 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2878 -0.0061 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8809 -0.2883 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4240 -0.6487 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8052 -0.4412 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7571 2.1374 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6390 -2.5885 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0525 -2.3957 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5519 -2.8274 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4279 -4.1692 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1277 -3.0226 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9691 -1.3635 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7068 -1.6004 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4140 0.0535 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 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 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 15 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 2 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 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 37 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
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (Z)-tetradec-9-enoate
4.2 InChl
InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h6-7H,3-5,8-14H2,1-2H3/b7-6-
4.3 InChlKey
RWIPSJUSVXDVPB-SREVYHEPSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCC/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
