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
7.4634 -1.6920 -0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8657 -1.3457 -0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8448 0.9304 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5157 0.3417 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8754 0.3214 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7254 -0.3349 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4207 -0.3620 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2828 -1.0249 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6304 -1.0385 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 1.0791 -2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 1.0352 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4328 -0.3270 -2.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 -0.4003 2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3864 0.4985 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 1.1709 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6555 -0.9616 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 2.6146 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0304 0.4750 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4049 0.9237 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 0.1617 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8802 0.5589 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 1.9550 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8116 -0.3536 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2784 -0.1358 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2972 -1.3402 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7927 -2.7496 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -1.5809 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2656 1.8966 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 0.3894 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 1.5621 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7074 2.0615 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9301 0.6356 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1924 -1.1116 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7369 -0.5157 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 0.6133 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 -0.9137 3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8009 -0.9374 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 -0.5378 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6803 -0.6653 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7327 -0.0767 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5110 -1.6125 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 3.0684 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 3.2251 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 2.7096 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9269 -0.5619 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5647 1.9438 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 -0.8604 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2409 2.1426 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 2.1479 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8339 2.6950 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5058 -1.3545 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6722 -0.9774 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6502 -0.6797 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4107 -3.1330 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4323 -3.4257 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8856 -2.7822 0.1204 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
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-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+
4.3 InChlKey
HQMNCQVAMBCHCO-DJRRULDNSA-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
CCOC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C(=C(C=C1C)OC)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
