3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 73 0 0 0 0 0 0 0999 V2000
-0.6573 0.2269 1.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 1.1329 -2.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3023 2.1975 2.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 1.7907 -1.8657 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 1.0021 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 2.2127 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2198 -0.2543 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 0.8120 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1003 1.2818 -1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 1.4296 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3331 1.9036 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5277 2.1870 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4328 -1.4782 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7074 2.1195 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 -2.5904 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1003 1.5245 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5697 2.4745 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0667 2.1445 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5438 -3.8074 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3297 2.1011 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 2.5755 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 2.0596 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8253 -2.7027 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9087 0.8864 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 -4.1320 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2389 -0.3678 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7745 -3.0071 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9761 -1.4941 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 -2.7286 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3004 -2.7162 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3748 -1.6098 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 -1.5826 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 -3.5909 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 2.2336 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 3.1516 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 -0.3495 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 -0.1994 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 2.0726 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5758 2.2814 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 -1.4669 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9266 1.1545 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 2.8428 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 3.0233 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9461 2.2835 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 -4.6730 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8471 -3.6750 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5217 3.0219 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 1.0415 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7145 2.3609 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 2.7470 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 -2.4483 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 -3.7346 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -2.0925 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8560 0.9934 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1725 0.8452 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 -5.0542 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4777 -4.3564 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9449 -0.3464 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 -2.3417 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9714 1.8180 2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9518 -2.5533 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4334 -2.9855 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 -3.5630 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5236 -1.3701 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 -2.6381 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2236 -0.9842 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7416 -1.9480 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 -1.0351 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5552 -0.8828 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 -4.3878 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8582 -2.9727 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9121 -4.0616 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 9 2 0 0 0 0
3 20 1 0 0 0 0
3 60 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 20 2 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 24 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
21 47 1 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 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione
4.2 InChl
InChI=1S/C29H39NO3/c1-20(2)9-7-11-22(5)15-17-29(18-16-23(6)12-8-10-21(3)4)27(32)25-19-24(31)13-14-26(25)30-28(29)33/h9-10,13-16,19,31H,7-8,11-12,17-18H2,1-6H3,(H,30,33)/b22-15+,23-16+
4.3 InChlKey
SHPNXUNENDVMRG-QAOSGDJLSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1(C(=O)C2=C(C=CC(=C2)O)NC1=O)CC=C(C)CCC=C(C)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1(C(=O)NC2=C(C1=O)C=C(C=C2)O)C/C=C(/CCC=C(C)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
