3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
2.8859 -0.1512 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7134 -1.5417 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 -0.7793 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 -1.2733 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4529 -1.9075 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0042 0.8448 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2215 -0.4265 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 2.0860 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2259 0.7543 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 -1.4112 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 1.8614 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9582 -1.0075 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 -0.5436 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1455 1.3769 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7038 0.3404 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 -0.1367 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5360 1.9147 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3888 -0.0589 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 -0.2057 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 -1.8148 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -1.9427 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 -2.4558 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2584 -2.6224 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6660 2.5139 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 1.8551 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1355 2.8530 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5702 -0.2090 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5314 1.8730 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8087 2.8509 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0935 1.6944 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4787 1.8758 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3627 -0.1627 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5103 2.9657 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0221 1.8511 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1490 1.3659 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 7 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 20 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 3 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 3 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 16 3 0 0 0 0
14 15 2 3 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dec-8-en-4,6-diynyl 2-methylbut-2-enoate
4.2 InChl
InChI=1S/C15H18O2/c1-4-6-7-8-9-10-11-12-13-17-15(16)14(3)5-2/h4-6H,11-13H2,1-3H3
4.3 InChlKey
WEROOKXFQNQCNL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=CC#CC#CCCCOC(=O)C(=CC)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
