3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-0.8097 2.6414 -0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -3.0902 0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0915 -3.1302 -2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7390 0.0586 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 -0.8759 -2.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 -2.7063 -0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9929 -2.9599 1.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 -1.2771 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3089 -1.8990 -0.2464 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2604 -1.2769 0.8048 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8413 0.1457 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6349 0.3175 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2437 -0.8960 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 -1.9204 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 -2.0368 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 -1.2110 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 1.4579 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6087 -1.0249 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9353 -1.9009 -1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 1.3547 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 0.1241 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6292 -1.4456 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 2.5705 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 -2.2982 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 3.4752 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2512 0.2937 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7709 4.3045 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 4.3616 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 5.2708 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 3.5731 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 -2.9514 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 -0.2431 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 0.3667 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 0.7466 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4372 -3.0886 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0526 -2.0275 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -2.2168 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 -0.6852 2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 -0.6695 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 -0.3747 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3381 -1.5927 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5974 -1.9379 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7429 3.0967 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2116 3.2612 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 2.3177 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 -3.0851 -3.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 4.1469 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 2.8755 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3423 0.2378 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 1.2882 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8932 -0.4690 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 4.9352 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5360 -3.5640 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3721 5.9979 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9213 4.6875 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 5.8308 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 2.9462 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7491 4.2521 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 2.9124 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 14 2 0 0 0 0
3 19 1 0 0 0 0
3 46 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 19 2 0 0 0 0
6 24 1 0 0 0 0
6 53 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
15 22 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
25 27 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 28 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,2S)-1-carboxy-2-methylbutyl]-5-methoxy-6-methyl-7-(3-methylbut-2-enoxy)-3-oxo-1H-isoindole-4-carboxylic acid
4.2 InChl
InChI=1S/C22H29NO7/c1-7-12(4)17(22(27)28)23-10-14-15(20(23)24)16(21(25)26)19(29-6)13(5)18(14)30-9-8-11(2)3/h8,12,17H,7,9-10H2,1-6H3,(H,25,26)(H,27,28)/t12-,17+/m0/s1
4.3 InChlKey
NFHFUYXLQKSNLH-YVEFUNNKSA-N
4.4 Canonical SMILES
CC[C@H](C)[C@H](C(=O)O)N1CC2=C(C1=O)C(=C(C(=C2OCC=C(C)C)C)OC)C(=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
