3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
5.5771 -3.5324 0.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -1.6434 -0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4208 2.2986 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 2.5143 0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1032 0.1132 0.1165 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5603 -1.1773 -0.3037 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2134 -0.6299 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -0.8625 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9212 0.1305 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8859 0.5517 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8845 -2.2776 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1805 -0.5904 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 1.1509 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 0.0920 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 1.1857 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4530 -1.3689 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6334 0.8187 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 0.5267 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4200 0.2495 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 1.1008 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 0.9606 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 0.3890 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9130 -1.3836 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6916 -0.1915 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9734 -1.6718 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1644 1.1742 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4610 -0.2977 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1034 0.2578 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3060 -2.1827 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9470 -2.2771 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6991 -1.0139 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4392 0.4486 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3548 0.5571 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7013 -0.9525 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9761 -0.9520 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1303 -1.3265 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2307 -2.4208 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 1.8669 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 -0.5112 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1334 -3.6311 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3311 -0.7962 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1334 2.1445 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2940 2.0056 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 2.8606 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -0.6562 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 40 1 0 0 0 0
2 8 2 0 0 0 0
3 13 2 0 0 0 0
4 15 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 3 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 3 0 0 0
17 38 1 0 0 0 0
18 20 2 3 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 3 0 0 0
21 43 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1-hydroxydodeca-2,4,6-trienylidene)-5-(hydroxymethyl)pyrrolidine-2,4-dione
4.2 InChl
InChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-9-10-11-14(20)15-16(21)13(12-19)18-17(15)22/h6-11,13,19-20H,2-5,12H2,1H3,(H,18,22)
4.3 InChlKey
RUURYCUIDCAXSP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC=CC(=C1C(=O)C(NC1=O)CO)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
