3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 0 0 0 0 0 0999 V2000
11.3506 -0.2270 -0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0173 -2.3124 0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5238 -1.8534 1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3551 -0.1418 -1.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1139 2.2748 -0.9939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 0.0698 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9537 0.2785 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 0.3941 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 -0.0901 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0136 0.2858 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4809 0.0872 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1532 0.5473 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6114 -0.2100 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4903 0.4748 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9798 -0.0479 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 1.5153 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1079 -0.8862 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1109 -0.3824 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 1.3330 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4519 -1.0527 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 -0.0184 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 2.9162 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6701 -3.0338 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3612 0.0794 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 0.6989 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 -0.9704 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0288 -0.3368 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 1.3251 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4606 -0.2740 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5383 1.4133 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 0.5298 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 -1.1324 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 -0.7182 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0422 0.9867 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5855 1.1165 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5777 -0.5693 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0148 1.5277 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 -0.1548 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5037 -1.2336 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5338 0.4639 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1052 0.9780 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0541 -0.6944 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0989 0.2884 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0332 -1.4168 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5519 3.0026 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 3.2674 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 3.5958 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0523 -0.4463 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0619 -2.5509 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 -4.0289 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5852 -3.1609 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3202 -0.6705 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2930 1.0855 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3338 -0.0095 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 48 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 17 2 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
4.3 InChlKey
JGPMMRGNQUBGND-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO
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
