3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-3.0414 -0.5903 -1.6417 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7995 -3.2658 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3717 1.6325 -1.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1305 0.7560 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6027 3.5344 0.8100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7985 3.2501 0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8771 -0.0222 -1.4618 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3778 -2.0049 0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4401 -0.5966 -1.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8265 1.2694 -0.3195 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 -0.9541 -0.5520 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8432 -1.3025 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 -2.1662 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9772 -0.8135 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7463 0.4724 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 0.7896 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9834 0.7452 -1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 -0.2456 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3214 0.4420 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9739 0.7349 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0421 -0.9288 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6484 0.1230 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 1.6188 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9107 -0.9684 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4022 1.5771 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5527 0.1344 2.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2891 1.4092 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7358 -2.0382 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0904 -1.0861 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6195 2.8408 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4778 -3.3049 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8323 -2.3527 1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5260 -3.4622 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9358 4.7729 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -0.5176 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 -2.2372 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8056 -1.4538 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 0.1607 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6955 1.7885 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6807 0.1103 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8692 -2.8662 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2029 1.1854 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3738 0.5050 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5432 -1.4656 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1288 -1.9559 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2437 2.5823 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2562 -0.0041 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7889 2.2708 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4780 -1.9285 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 -0.2308 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0174 -4.1688 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0922 -2.4750 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3251 -4.4484 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 5.1901 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 4.6010 2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 5.4786 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 30 1 0 0 0 0
5 34 1 0 0 0 0
6 30 2 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 38 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 41 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
9 44 1 0 0 0 0
10 22 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
14 15 1 0 0 0 0
14 24 2 0 0 0 0
15 17 1 0 0 0 0
15 25 2 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
29 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
4.2 InChl
InChI=1S/C24H22N4O5S/c1-33-23(32)20-18(12-11-14-7-3-2-4-8-14)34-24(28-20)27-19(29)13-17-22(31)25-16-10-6-5-9-15(16)21(30)26-17/h2-10,17H,11-13H2,1H3,(H,25,31)(H,26,30)(H,27,28,29)/t17-/m0/s1
4.3 InChlKey
SFGHNJSMCRZZAR-KRWDZBQOSA-N
4.4 Canonical SMILES
COC(=O)C1=C(SC(=N1)NC(=O)C[C@H]2C(=O)NC3=CC=CC=C3C(=O)N2)CCC4=CC=CC=C4
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
