3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
0.4110 -2.6478 1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 -0.0817 3.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 -2.1986 -1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 -1.8039 -0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 -4.1071 -0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 2.8264 -1.2119 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0478 0.9173 -2.5641 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5028 -1.5543 1.5082 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3995 -2.0315 0.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9460 -1.9784 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0961 -0.3345 2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 -1.2651 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7335 0.1162 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9034 0.5613 1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 -2.9047 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 -0.8377 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 0.9751 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0404 1.8648 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6127 0.5924 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 -0.6162 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 2.2760 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 2.7198 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 -0.0447 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 0.5870 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 -1.5888 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0484 -2.9666 -2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7296 0.8815 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8071 -0.3987 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5660 1.5018 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1403 1.9656 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2456 1.2190 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7154 3.1421 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 1.6884 -1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 3.5255 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1239 -2.4656 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1723 -2.7485 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8659 -0.1085 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 2.2333 2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8514 1.4999 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 -0.0254 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5569 2.9649 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 3.7333 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7529 -0.9699 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8227 0.2427 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6462 1.1803 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3335 -2.5697 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 -1.7019 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8009 -1.2704 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 -2.2736 -3.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2855 -3.6296 -3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9124 -3.5426 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7130 0.4543 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2190 1.0171 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8934 1.8646 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0657 0.4947 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2755 -1.0904 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7390 -0.8836 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2234 2.3763 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8904 1.0014 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5576 0.3132 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3859 3.7471 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0143 4.4340 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1961 -0.0829 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 1.2633 -2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 12 2 0 0 0 0
5 15 2 0 0 0 0
6 33 2 0 0 0 0
6 34 1 0 0 0 0
7 33 1 0 0 0 0
7 63 1 0 0 0 0
7 64 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 43 1 0 0 0 0
24 29 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 60 1 0 0 0 0
32 34 2 0 0 0 0
32 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1aS,7aR)-7a-[(E)-5-(2-aminopyridin-4-yl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
4.2 InChl
InChI=1S/C27H30N2O5/c1-16(2)14-19-6-5-7-20-22(19)24(31)27(25(32)33-4)26(34-27,23(20)30)12-10-17(3)8-9-18-11-13-29-21(28)15-18/h5-7,10-11,13,15-16H,8-9,12,14H2,1-4H3,(H2,28,29)/b17-10+/t26-,27-/m0/s1
4.3 InChlKey
VVRQSSNZZQLUPC-TWWXNUTPSA-N
4.4 Canonical SMILES
CC(C)CC1=C2C(=CC=C1)C(=O)[C@]3([C@@](C2=O)(O3)C(=O)OC)C/C=C(\C)/CCC4=CC(=NC=C4)N
4.5 lsomeric SMILES
-
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
