3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 0 0 0 0 0 0999 V2000
7.5609 -1.2469 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7867 -1.4300 -0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8314 0.8583 -0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5340 -0.1841 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9127 0.5746 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7595 -0.7987 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 0.7185 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3637 -0.6548 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7424 0.1038 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -0.3454 2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 1.2252 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4346 -1.6141 1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 1.5225 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 0.6667 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 1.2770 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5235 -2.5659 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0816 2.6783 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 0.5670 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3839 0.9571 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 0.1850 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8515 0.5399 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1824 1.8975 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7631 -0.3764 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2349 -0.1982 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2173 -1.4634 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6719 -2.8935 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 0.2094 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3406 -1.2874 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 -0.3387 3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 0.4691 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 2.2250 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7461 -0.9734 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3364 -2.1246 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7623 -2.3944 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 1.0513 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 2.5426 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5363 1.6071 -3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 -0.3394 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9115 -3.2324 -0.6301 H 1 0 0 0 0 0 0 0 0 0 0 0
7.1322 -2.5412 -2.2681 H 1 0 0 0 0 0 0 0 0 0 0 0
8.5453 -2.9542 -1.2728 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6047 3.3671 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5716 2.7074 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9206 3.0866 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8720 -0.4353 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5664 1.9467 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 -0.8049 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8585 2.6873 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6872 2.0459 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2456 2.0479 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4360 -1.3506 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5749 -0.8419 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6170 -1.0762 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3064 -3.5310 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2650 -3.3006 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7631 -2.9559 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 24 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
25 26 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
M ISO 3 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-[2,3,6-trimethyl-4-(trideuteriomethoxy)phenyl]nona-2,4,6,8-tetraenoate
4.2 InChl
InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+/i7D3
4.3 InChlKey
HQMNCQVAMBCHCO-ISBRFZOISA-N
4.4 Canonical SMILES
CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C(=C(C(=C1)C)/C=C/C(=C/C=C/C(=C/C(=O)OCC)/C)/C)C)C
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
