3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-0.4040 1.8905 0.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7023 -1.1406 -0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 -0.6218 1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 0.8218 2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 1.6648 -1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 1.3245 0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7825 1.7472 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9750 1.0173 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4130 1.1426 0.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6923 -2.5321 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -0.2915 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 0.9903 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2853 1.6885 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6585 -2.7598 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1462 -3.3057 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 -2.9286 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 0.2722 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 0.5263 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 0.8244 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3005 1.2438 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9406 -0.3843 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4623 0.1360 -1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8522 -0.7915 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6157 -0.5343 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 1.7563 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7805 2.8035 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0158 -0.0145 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 1.1834 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 2.0018 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 0.3947 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7764 0.5459 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3276 2.7281 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1468 1.1582 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3913 1.6854 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 -2.2549 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 -3.8304 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2922 -2.4240 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4810 -3.1068 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 -2.9866 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1663 -4.3856 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0384 -2.5974 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -4.0199 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 -2.5229 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1244 -0.5801 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2829 0.3354 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7591 -1.3135 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3440 -0.8619 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 11 2 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate
4.2 InChl
InChI=1S/C18H23NO5/c1-11(2)10-14(17(22)23-18(3,4)5)24-19-15(20)12-8-6-7-9-13(12)16(19)21/h6-9,11,14H,10H2,1-5H3/t14-/m1/s1
4.3 InChlKey
NQEZGZLEHAIRFB-CQSZACIVSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)OC(C)(C)C)ON1C(=O)C2=CC=CC=C2C1=O
4.5 lsomeric SMILES
CC(C)C[C@H](C(=O)OC(C)(C)C)ON1C(=O)C2=CC=CC=C2C1=O
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
