3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
5.4108 1.1176 -1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 -1.1670 2.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 -1.1319 2.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1271 -0.1965 -1.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0632 -1.4695 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3596 -1.4249 -1.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 -0.3391 -1.2287 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 0.5331 0.2752 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2308 0.7509 -0.7402 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1905 -0.6440 -0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3273 1.8620 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2075 1.8052 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0226 -1.9607 -0.2827 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2731 2.9602 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4886 3.1299 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9243 -0.5316 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3812 -1.7396 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9438 -0.8218 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2255 -2.6624 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 -0.6927 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 -0.6082 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0105 0.5605 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4551 0.5651 -0.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4719 -0.8542 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7345 -0.7100 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4012 1.4781 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 -0.8584 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.3777 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9987 -0.8672 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8481 1.4762 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9211 2.9260 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0545 -0.1075 -2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5124 0.2628 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8066 1.1441 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 -0.4049 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8603 2.1715 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 1.7490 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6716 1.4529 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0212 1.9737 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4761 -2.6567 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7298 3.9095 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6125 2.7156 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1856 3.8473 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1662 3.5563 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8938 -0.4692 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9397 -2.6207 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 -1.0323 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6856 -2.0001 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2776 -3.0279 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8762 -3.5386 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6786 -0.4634 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6646 -1.5606 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5080 1.5033 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0901 0.5360 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4443 1.0613 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2574 0.4636 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4959 2.0422 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9260 1.9416 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6250 3.5091 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9495 2.9762 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 3.4168 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 0.9499 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 -0.3345 -3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9321 -0.7522 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2877 1.0204 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 -1.2526 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4201 -2.3811 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 65 1 0 0 0 0
2 24 1 0 0 0 0
2 66 1 0 0 0 0
3 27 2 0 0 0 0
4 28 2 0 0 0 0
5 29 1 0 0 0 0
5 67 1 0 0 0 0
6 29 2 0 0 0 0
7 21 1 0 0 0 0
7 28 1 0 0 0 0
7 32 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
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
24 25 2 3 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
26 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-[(E)-3-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1-hydroxyprop-2-enylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl]-2-hydroxy-3-methylbutanoic acid
4.2 InChl
InChI=1S/C25H35NO6/c1-14(2)25(32,24(30)31)13-19-22(28)21(23(29)26(19)4)20(27)12-11-17-15(3)9-10-16-7-5-6-8-18(16)17/h9-12,14-19,27,32H,5-8,13H2,1-4H3,(H,30,31)/b12-11+,21-20?/t15-,16+,17-,18-,19?,25?/m0/s1
4.3 InChlKey
HYGFSUQJOBSOGP-YBIQCROSSA-N
4.4 Canonical SMILES
C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1/C=C/C(=C3C(=O)C(N(C3=O)C)CC(C(C)C)(C(=O)O)O)O
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
