3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-3.8157 2.9296 1.3061 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 -1.1085 -2.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6625 0.8120 -1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3338 -1.8708 2.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7150 -3.3133 -1.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6021 0.2859 1.2709 N 0 0 2 0 0 0 0 0 0 0 0 0
3.2936 -0.2408 -0.3583 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8138 -1.1851 -1.6747 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1684 -2.5917 0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2556 -1.5755 1.5659 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9671 0.7388 1.9382 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1235 -0.6905 2.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 -1.1217 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 1.1676 2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 -1.5363 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4474 0.8510 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 0.6908 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 -0.2071 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1622 0.3196 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9975 1.9927 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -0.1813 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3182 -0.1305 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 -1.6260 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4147 2.1198 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2692 1.1086 -2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 1.7393 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2848 -2.4231 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -1.0506 -3.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 -3.9224 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 2.2343 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1832 3.6395 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6510 4.1458 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3076 -2.6117 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5656 1.3987 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8048 -0.7603 3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 -1.0097 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 -1.8130 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5376 -1.2791 2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 1.1695 3.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 2.1993 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 -2.2147 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0719 -1.9272 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0976 0.6743 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 1.7358 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5078 0.2186 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 -0.2852 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1218 2.8561 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 3.0635 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5756 1.1918 -3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9536 -1.7273 -3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 -0.0287 -3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 -1.3484 -3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6239 -4.5820 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -3.9108 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3709 -4.3126 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 1.6635 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 4.2435 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 5.1706 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 32 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 23 2 0 0 0 0
5 27 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 23 1 0 0 0 0
9 27 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 26 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 30 2 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dimethyl-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
4.2 InChl
InChI=1S/C23H26N4O4S/c1-24-20(29)23(10-17-5-4-8-32-17,21(30)25(2)22(24)31)14-26-11-15-9-16(13-26)18-6-3-7-19(28)27(18)12-15/h3-8,15-16H,9-14H2,1-2H3/t15-,16+/m0/s1
4.3 InChlKey
XMTILPPLYRGQKH-JKSUJKDBSA-N
4.4 Canonical SMILES
CN1C(=O)C(C(=O)N(C1=O)C)(CC2=CC=CS2)CN3C[C@@H]4C[C@H](C3)C5=CC=CC(=O)N5C4
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
