3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-3.5407 1.5034 -1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 -0.8737 1.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6117 -0.4340 1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 1.3524 -1.5436 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1154 0.1661 0.1376 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 1.3795 -1.4550 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -0.1896 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 -1.4785 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 -0.0685 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 0.9779 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 -0.3199 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6293 -2.7058 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 1.2160 1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 0.9676 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7632 -3.9780 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9315 1.3478 2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 0.9207 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8225 -0.2668 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 1.6531 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 -0.7221 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 1.1979 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 0.0103 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1845 -1.6557 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 -1.4629 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 -1.5453 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6828 -0.0875 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 -0.8961 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6914 -2.7997 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4507 -2.7055 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8159 1.2427 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6599 2.1006 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 2.0328 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7327 -0.0468 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 -3.9890 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7467 -4.8563 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9398 -4.0734 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8489 1.3721 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8811 2.2745 3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0001 0.5118 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 -0.8436 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 2.5800 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3881 -1.6518 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 1.7726 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4972 -2.4982 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5392 -1.5671 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0619 -1.8584 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 14 2 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 34 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 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)imino-5,5-dipropyl-1,3-diazinane-4,6-dione
4.2 InChl
InChI=1S/C17H23N3O3/c1-4-10-17(11-5-2)14(21)19-16(20-15(17)22)18-12-6-8-13(23-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)
4.3 InChlKey
BWOLSYBYDXOPKY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1(C(=O)NC(=NC2=CC=C(C=C2)OC)NC1=O)CCC
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
