3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
4.5523 0.0691 0.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 -1.4169 -1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4904 2.1596 0.4639 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1992 -2.0342 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 -0.9693 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1014 -1.8463 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 0.4137 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1560 1.1584 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2815 -1.8422 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5891 -0.0124 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 1.5097 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2567 2.7054 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1783 -0.8418 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6255 0.8121 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -0.8157 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2422 1.8802 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 2.1491 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6194 -3.0784 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1725 -2.0388 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 -3.0223 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 -1.0096 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9384 -1.2067 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2727 -0.9204 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 -2.6615 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6046 0.7661 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3903 -0.7129 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1775 0.3567 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 1.5343 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4677 3.5025 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 3.0814 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 0.0339 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8402 2.3038 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0511 1.1911 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6779 2.6971 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3102 1.6804 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 2.9985 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 2.5403 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 2.6971 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 -2.9444 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 -3.9412 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 -3.3691 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 13 2 3 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4,8-dimethyl-6-oxonon-4-enyl)-1,2-dihydropyrrol-5-one
4.2 InChl
InChI=1S/C15H23NO2/c1-11(2)9-14(17)10-12(3)5-4-6-13-7-8-16-15(13)18/h7,10-11H,4-6,8-9H2,1-3H3,(H,16,18)
4.3 InChlKey
WRGLCQJGQTYLCE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)C=C(C)CCCC1=CCNC1=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
