3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
0.4448 -3.0474 1.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 -3.2818 2.5496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0208 0.9940 2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 1.4699 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8141 -0.5160 2.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 0.8163 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6839 -1.0624 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0860 1.2306 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5659 2.0012 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 1.4446 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 3.5124 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1135 -0.0690 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5775 -2.5667 1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0248 3.9928 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0466 0.8532 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -0.8329 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 0.5459 -2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 0.1731 -3.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 -1.4507 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 -2.1822 -2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 -0.6701 -3.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 -1.3549 -2.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0976 1.5128 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 1.3093 3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5729 2.5579 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6071 1.2886 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 -0.7259 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7487 -1.0518 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6327 -0.2750 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5527 1.0809 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 -0.8267 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 -0.6229 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0344 0.7581 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 2.3141 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8455 1.5044 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 1.7429 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6756 1.9378 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2734 1.7226 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 4.0295 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 3.7793 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 -0.3509 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1722 -0.3368 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3062 3.5165 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 5.0759 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 3.7645 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5247 -4.0226 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 1.0825 -4.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6456 -0.3538 -4.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -2.5563 -2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -3.0635 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 46 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 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 13 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 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 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 3 0 0 0 0
16 19 3 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 3 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
icosa-8,11,14-triynoic acid
4.2 InChl
InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14-19H2,1H3,(H,21,22)
4.3 InChlKey
QLLIWTBTVOPGCM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC#CCC#CCC#CCCCCCCC(=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
