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
-7.1459 0.1014 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6386 0.6331 1.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 -1.5477 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 -2.8547 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1340 -1.0274 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 -3.4146 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5805 0.2317 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8049 -2.5407 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 1.4541 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5349 -3.1770 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4687 1.8983 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 -2.2687 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 3.0627 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 -2.8668 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1580 2.6743 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 2.3586 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 1.1542 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 1.2935 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9391 0.6798 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 1.9968 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2388 1.6805 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9175 0.4787 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 -0.7827 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6702 -1.6968 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 -2.6980 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 -3.6075 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1979 -0.8559 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8634 -1.8184 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 -3.6030 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8903 -4.3921 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6691 -0.0074 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5889 0.4983 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 -2.3307 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8882 -1.5761 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 1.2253 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1076 2.2825 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 -4.1198 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 -3.4294 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 2.2030 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 1.0691 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7814 -2.0511 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 -1.3143 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 3.9203 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3954 3.3819 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0744 -3.0220 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2364 -3.8307 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 -2.1994 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6839 2.1176 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1906 0.4536 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4774 0.3458 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9111 2.0449 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8356 -0.2728 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3603 1.4221 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7728 -0.0287 0.7286 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 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 3 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 3 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
icosa-5,7-diynoic acid
4.2 InChl
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-12,17-19H2,1H3,(H,21,22)
4.3 InChlKey
HFELYOMSJFEHGV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC#CC#CCCCC(=O)O
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
