3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
1.7669 -0.0644 0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 0.7744 -1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 -2.4117 -2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 -0.9531 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 -0.7854 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 2.8112 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 3.0784 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 0.7318 -1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5092 -0.0247 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 1.7330 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0624 -0.4906 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8241 0.4015 1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7933 -1.7662 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 1.9694 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 -1.8715 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 1.8521 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5458 0.6082 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 -2.3577 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 2.0696 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 3.1334 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6966 -2.4204 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 -2.7480 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 -3.2691 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8316 -1.4978 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 -0.2509 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 -1.7632 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 3.7531 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8231 2.5723 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5379 3.4224 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7904 3.8683 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 0.0688 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 1.0108 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1152 -0.2731 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 -0.5196 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9164 0.9781 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3412 0.2657 2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4699 1.0033 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2726 -1.9219 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5809 -2.7514 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5108 -1.2591 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 -1.8568 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4958 -2.5998 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 0.4828 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5239 1.9463 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1422 1.4539 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 3.1084 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0506 3.2079 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4633 4.0417 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1814 -1.4654 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -3.2208 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 -2.6281 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8125 -2.6974 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0808 -3.3196 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 -4.2710 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 -2.7833 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 16 2 0 0 0 0
3 23 1 0 0 0 0
3 55 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
10 17 2 3 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 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
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 3 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
16-hydroxy-2,10,14-trimethyl-6-methylidenehexadeca-10,14-diene-4,7-dione
4.2 InChl
InChI=1S/C20H32O3/c1-15(2)13-19(22)14-18(5)20(23)10-9-16(3)7-6-8-17(4)11-12-21/h7,11,15,21H,5-6,8-10,12-14H2,1-4H3
4.3 InChlKey
HZUJREZQQTYODM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)CC(=C)C(=O)CCC(=CCCC(=CCO)C)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
