3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 64 0 1 0 0 0 0 0999 V2000
-3.1089 1.7543 -1.1123 P 0 0 2 0 0 0 0 0 0 0 0 0
-3.2895 1.2484 1.7800 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.5651 2.2257 -1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 0.8532 0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1494 0.6672 -2.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0984 2.8738 -1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5772 2.2108 1.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7422 -0.1196 2.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9897 1.8280 2.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 -1.2353 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -2.1783 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 0.2369 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 2.6238 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -2.5519 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 -2.2284 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 3.1498 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7508 -1.9480 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3233 1.1440 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5388 -3.3853 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 2.5401 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3246 0.6757 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 -3.5880 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9924 -3.0038 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7559 1.8665 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 2.7489 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9310 -3.1654 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5344 1.2555 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3470 -2.7149 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 -3.7834 -1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0851 -1.4760 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7310 -1.4370 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 -3.2174 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 -2.0478 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 2.8908 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0420 3.1278 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1044 -1.9044 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 -1.3685 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8709 4.2393 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 2.9624 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 -1.1877 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0342 0.7792 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3942 -4.2481 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2459 -3.7308 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2291 0.1205 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6002 1.7325 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 0.4810 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 -3.4245 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3780 -3.5713 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0432 -4.5905 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2895 -2.5263 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9706 1.7594 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 2.7042 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 3.7440 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9266 2.0020 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 0.3847 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4963 0.9095 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6285 -1.9399 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0372 -3.5580 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 -2.3015 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2963 -4.7031 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 -4.0323 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0232 -3.0892 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 0.3334 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 2.6514 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7185 -0.1648 3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 2 0 0 0 0
3 27 1 0 0 0 0
5 63 1 0 0 0 0
7 64 1 0 0 0 0
8 65 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 18 2 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 26 2 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phosphono [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
4.2 InChl
InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+
4.3 InChlKey
OINNEUNVOZHBOX-QIRCYJPOSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/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
