3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
-0.0194 5.6333 0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 4.3625 1.9537 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1220 -1.9683 -1.8764 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4721 -1.8665 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7745 0.1187 -1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 3.3427 -0.2156 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6530 2.4153 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6471 2.6339 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 1.2727 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 1.6661 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 0.4379 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 4.4694 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 1.0760 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 -0.6663 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -0.2302 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8398 -1.3641 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 -1.8755 1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9841 -1.6941 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0531 -0.8772 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 -0.6039 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -2.9434 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 -2.4596 -1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 -2.8843 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2405 -3.9927 2.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 -1.6288 3.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6935 -2.3736 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1162 3.8166 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 1.9964 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 3.0306 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 2.0778 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 3.3888 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3478 0.6209 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5758 1.6960 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5880 0.8838 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5560 2.2063 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 1.0840 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 -0.0086 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 1.8053 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 -2.1903 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 -1.0328 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8405 -2.3150 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7628 -1.0385 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9212 -1.8629 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9900 -0.3691 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 6.3527 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 -3.8720 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7463 -3.3401 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 -3.6816 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9649 -4.8890 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -4.2674 3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 -1.6926 4.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 -1.4982 3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 -0.7179 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8430 -3.3862 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6298 -2.4173 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5365 -1.7507 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 45 1 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
13 15 2 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid
4.2 InChl
InChI=1S/C21H30O5/c1-16(2)7-4-11-19(21(24)25-3)12-6-10-18(20(22)23)9-5-8-17-13-14-26-15-17/h7,12-15,18H,4-6,8-11H2,1-3H3,(H,22,23)/b19-12+/t18-/m0/s1
4.3 InChlKey
HXALOZYLMZYNEY-LPGQDOADSA-N
4.4 Canonical SMILES
CC(=CCC/C(=C\CC[C@H](CCCC1=COC=C1)C(=O)O)/C(=O)OC)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
