3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 80 0 1 0 0 0 0 0999 V2000
2.8951 2.0588 2.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9333 0.2001 -2.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3295 -3.6007 -0.6229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9635 -2.3126 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7254 0.8407 0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5806 -1.4202 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1714 -0.1438 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -3.2894 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 1.5385 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 -2.4608 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 -2.2275 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3545 -4.4840 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 2.1246 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6438 1.8600 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 -3.4888 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4829 2.8383 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 -3.0972 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 -4.2692 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2864 3.4007 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 3.0216 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 4.3432 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 3.4364 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 2.2643 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 1.7825 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9016 1.6414 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 0.5012 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 0.0138 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9136 0.6297 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1841 2.3072 -2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 -0.0956 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5822 -1.0720 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3838 -1.1768 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3906 -1.6643 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9583 -4.1724 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7532 -2.5969 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 -1.7471 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3624 0.2743 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8162 -1.1428 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3720 -1.9538 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9938 -0.4498 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4419 0.3482 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4450 -2.7952 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 -4.2540 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 0.8098 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1136 2.3275 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 -2.9332 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 -1.4718 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8923 -1.5500 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 -1.6882 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6886 -4.0403 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9150 -5.4593 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2317 -4.6582 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 2.8203 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 1.3286 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1036 2.4471 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4769 1.3574 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0706 2.5531 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 -4.1497 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 3.6641 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1622 2.1410 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7106 -2.5596 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 -3.9846 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 -2.4543 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 -5.1173 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 -4.6733 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1778 -3.6345 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 2.3375 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9309 3.7882 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4173 5.0218 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 4.9807 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1104 4.1478 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 4.0145 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6065 1.4914 -2.9977 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8121 2.7550 -3.3259 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4606 3.0604 -2.2339 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5811 0.2656 2.5190 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6044 -1.4723 -2.1273 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0119 -1.6388 1.9136 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0240 -2.5068 -0.4083 H 1 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 28 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 6 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 40 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 13 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 15 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 16 1 0 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 58 1 0 0 0 0
16 19 1 0 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
18 64 1 0 0 0 0
18 65 1 0 0 0 0
18 66 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 67 1 0 0 0 0
21 68 1 0 0 0 0
21 69 1 0 0 0 0
21 70 1 0 0 0 0
22 23 1 0 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 30 2 0 0 0 0
27 28 1 0 0 0 0
27 31 2 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 32 1 0 0 0 0
30 76 1 0 0 0 0
31 33 1 0 0 0 0
31 77 1 0 0 0 0
32 33 2 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
M ISO 7 73 2 74 2 75 2 76 2 77 2 78 2 79 2
4. 国际命名与标识
4.1 IUPAC Name
5,6,7,8-tetradeuterio-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-3-(trideuteriomethyl)naphthalene-1,4-dione
4.2 InChl
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/i6D3,7D,8D,18D,19D
4.3 InChlKey
MBWXNTAXLNYFJB-VKXGTQFMSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=O)C(=C(C2=O)C([2H])([2H])[2H])C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)[2H])[2H]
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
