3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
3.9229 0.0043 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4629 2.7570 -0.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 -0.9724 2.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 -1.6284 -0.9426 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 -2.6850 -0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2602 2.6442 1.6299 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0705 1.8199 -0.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 -1.8426 1.1078 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3551 -1.4981 -1.2332 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 0.1557 0.4189 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3395 -0.6006 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5222 1.5729 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 -1.1474 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1871 -0.8052 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 -0.6205 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 -2.0564 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3929 2.3852 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 -2.4059 2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8349 -1.6582 -2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0699 -0.5971 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6035 3.5145 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 2.5621 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2993 0.2094 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1166 0.8925 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 0.2112 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 2.1317 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 1.5552 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 -0.4238 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3752 -3.4892 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 -2.1962 3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 -1.9869 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 -2.2024 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 -0.6677 -3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 -2.2107 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9413 -0.6094 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1807 -1.6242 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 4.1716 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8789 4.1510 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 3.1289 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 1.8668 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 1.2443 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4311 0.2460 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1970 -0.2232 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 0.2217 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0424 1.4250 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 0.2986 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-ethyl 4-O-(2-methoxyethyl) (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate
4.2 InChl
InChI=1S/C15H22N2O7/c1-5-23-14(20)10(8-12(18)24-7-6-22-4)11-9-16(2)15(21)17(3)13(11)19/h9-10H,5-8H2,1-4H3/t10-/m0/s1
4.3 InChlKey
KAYVGIROEXQFCK-JTQLQIEISA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H](CC(=O)OCCOC)C1=CN(C(=O)N(C1=O)C)C
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
