3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-0.8412 1.1675 -1.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1649 3.3370 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 -0.3992 1.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2933 0.5820 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0568 0.8780 -2.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2109 -1.9269 -0.0183 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5243 0.9466 -0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9959 -0.0373 -0.4837 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 0.1024 -0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6858 -3.2643 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6016 -4.2783 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0694 -3.3733 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0150 -5.7007 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 -4.7964 -2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -5.8088 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7893 -1.6838 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 -1.1511 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -0.2335 -0.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0849 0.2446 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 0.6803 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5071 -1.7564 2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3047 2.0390 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 0.9555 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 4.6332 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9491 3.3345 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 -1.0292 2.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 0.3266 2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 -0.1368 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1454 4.4940 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 4.8646 -2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 5.8346 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5859 0.0955 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6807 0.3590 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7806 -0.1753 1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 0.3515 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0701 -0.1827 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1651 0.0807 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1123 0.6267 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5970 -3.5176 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 -4.2336 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 -4.1038 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 -3.0702 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8932 -2.6844 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 -6.0076 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 -6.3935 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6870 -4.8552 -3.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4164 -5.0506 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5166 -5.6432 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7594 -6.8229 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 -2.2562 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5182 -2.0147 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4504 0.0750 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 -2.8147 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3725 1.8184 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 2.1311 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 0.1559 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1050 2.0141 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7296 -1.5259 3.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0945 0.8970 3.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4159 4.2229 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5567 3.7243 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 5.4349 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 4.8407 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 4.1018 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 5.8366 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 5.7166 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 5.9480 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5823 6.7679 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 0.3077 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5216 0.5695 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 -0.3885 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2225 -0.3935 3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1514 0.0648 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0568 0.7696 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 25 2 0 0 0 0
3 28 2 0 0 0 0
4 38 1 0 0 0 0
4 74 1 0 0 0 0
5 38 2 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
8 18 1 0 0 0 0
8 28 1 0 0 0 0
8 56 1 0 0 0 0
9 28 1 0 0 0 0
9 32 1 0 0 0 0
9 69 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
19 23 2 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
26 27 2 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 2 0 0 0 0
33 70 1 0 0 0 0
34 36 1 0 0 0 0
34 71 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 37 2 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
4.2 InChl
InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)/t22-/m1/s1
4.3 InChlKey
VIJCCFFEBCOOIE-JOCHJYFZSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)CN1C2=CC=CC=C2N(CC(C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)O)C4CCCCC4
4.5 lsomeric SMILES
CC(C)(C)C(=O)CN1C2=CC=CC=C2N(C[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)O)C4CCCCC4
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
