3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-7.0124 -2.6168 -0.2605 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 1.7362 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0236 0.1723 -1.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 0.6894 1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 4.4467 -0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 -1.1818 -0.2421 N 0 0 2 0 0 0 0 0 0 0 0 0
3.8008 -0.3776 -0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6299 2.3297 -0.9756 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0014 2.6011 0.7485 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1705 -1.0804 -2.2845 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7243 -2.6532 -0.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6933 -2.4837 -2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7578 -0.9145 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 -2.4977 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1710 -0.0591 -1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 -1.6417 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 -1.0657 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0520 0.4085 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1771 0.4986 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 -1.9464 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6251 0.6126 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6001 0.9304 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 1.2189 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 -0.9792 1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3355 0.2447 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 -0.2783 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 3.2193 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 2.9221 -2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 3.4778 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5105 -1.6227 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3792 0.3426 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6324 -2.3460 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 -0.3807 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6276 -1.7251 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 -0.9271 -3.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0744 -3.6699 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0379 -3.2350 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 -2.6211 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 0.1168 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0678 -1.5786 -2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 -3.2989 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 -2.6330 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 0.0450 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 0.9345 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 -1.5155 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3360 -1.6626 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8304 0.1355 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 1.5412 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2368 -2.9164 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 -1.2657 2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9727 0.9862 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 3.2583 -2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 2.2077 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 3.7902 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 3.8041 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4024 2.9675 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 4.3601 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 -2.1198 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3060 1.3930 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7197 -3.3917 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2703 0.1172 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 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 35 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 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 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 47 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
24 25 2 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(4-chlorophenyl)methyl]-1,3-dimethyl-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
4.2 InChl
InChI=1S/C25H27ClN4O4/c1-27-22(32)25(23(33)28(2)24(27)34,11-16-6-8-19(26)9-7-16)15-29-12-17-10-18(14-29)20-4-3-5-21(31)30(20)13-17/h3-9,17-18H,10-15H2,1-2H3/t17-,18+/m0/s1
4.3 InChlKey
HDYYRAUQQZSBHN-ZWKOTPCHSA-N
4.4 Canonical SMILES
CN1C(=O)C(C(=O)N(C1=O)C)(CC2=CC=C(C=C2)Cl)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
