3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 0 0 0 0 0 0999 V2000
-4.4664 1.7752 -0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6679 0.9792 -1.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9349 -1.0487 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 0.3717 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6668 -1.8685 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0916 1.2156 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3939 -2.1058 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9943 2.6519 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6338 -1.7208 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 -1.8149 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -1.7651 -1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 -0.4799 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 -1.1048 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 -1.8942 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 -0.7561 2.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 -1.4215 2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9675 0.3851 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 1.1255 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8479 1.3253 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 0.7272 2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 0.8165 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5420 1.5319 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8698 3.0753 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 -1.5646 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1010 -0.9955 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7277 0.3351 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 0.8716 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 -1.3856 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7903 -2.8491 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2520 1.2257 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9761 0.7463 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 -2.5838 -1.7448 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8689 2.6861 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1430 3.1635 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9037 3.2040 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 -2.6141 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0832 -1.7322 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 -2.7310 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 -0.9776 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1635 -1.9748 -2.8288 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1994 -0.4763 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1507 -0.5122 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9357 -1.4058 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 -1.5319 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2216 -2.3904 1.3612 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9149 -0.9448 3.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 -1.2221 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2300 -1.5213 3.3441 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9876 0.7328 -2.3457 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5590 1.7616 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 0.1077 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 2.3605 -0.6987 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3535 1.2072 2.6372 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7713 2.5956 1.6403 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5230 3.7335 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7770 3.4752 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 3.0330 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 11 2 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
12 21 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 2 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 2 0 0 0 0
20 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
M ISO 8 32 2 40 2 45 2 48 2 49 2 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
methyl (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoate
4.2 InChl
InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/i7D,8D,10D,11D,13D,14D,16D,17D
4.3 InChlKey
OFIDNKMQBYGNIW-SHGAEZPESA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC
4.5 lsomeric SMILES
[2H]/C(=C(\[2H])/C/C(=C(/[2H])\C/C(=C(/[2H])\C/C(=C(/[2H])\CCCC(=O)OC)/[2H])/[2H])/[2H])/CCCCC
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
