3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 0 0 0 0 0 0999 V2000
7.0211 0.7102 -0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0124 -1.3624 -0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 0.4674 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6589 -0.4370 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8665 -0.3532 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 0.3829 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0986 0.5544 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1837 -0.5221 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4255 -0.2135 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4753 0.3013 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6759 0.6607 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7391 -0.5643 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9542 -0.1415 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0039 0.2431 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9264 0.1875 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3086 0.0865 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4448 1.0993 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 1.1367 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6290 -1.0837 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6450 -1.0922 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9043 -1.0086 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -0.9984 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9731 1.0226 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9706 1.0449 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0890 1.1984 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 1.2177 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1533 -1.1761 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1763 -1.1690 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4993 -0.8478 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4057 -0.8992 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4812 0.9404 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4890 0.9731 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6107 1.2949 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 1.3016 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7448 -1.2099 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -1.2305 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1753 0.9022 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8235 0.7939 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8056 -0.4572 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4430 -0.5630 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0681 0.8723 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4247 -0.4810 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 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
14 15 2 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 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
4. 国际命名与标识
4.1 IUPAC Name
methyl tridec-12-enoate
4.2 InChl
InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3H,1,4-13H2,2H3
4.3 InChlKey
LCAVRNOMCURXMM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCCCCCCCC=C
4.5 lsomeric SMILES
-
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
