3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
-0.9391 2.3837 -2.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2047 -1.1153 0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9669 1.0934 -2.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 -0.0490 -0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1221 0.6559 -0.9006 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3834 -0.0612 1.6402 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2608 1.4112 -0.5508 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 0.9653 -1.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1402 -0.7584 0.6624 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3329 2.0732 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 0.1934 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3949 1.4703 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 1.4400 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 -0.2598 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6298 2.0072 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5337 -2.0688 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2298 1.0265 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 0.7848 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2990 3.2344 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 -3.2741 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1367 -2.0626 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4700 1.2152 2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5397 3.4350 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1147 2.4394 2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6505 -4.4786 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4977 -3.2672 -1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 0.4645 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 1.2327 -2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 -4.4752 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 0.5912 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 1.3593 -2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4872 0.3921 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0452 1.0387 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5082 -0.4485 3.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1828 -0.4073 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3436 -1.4308 3.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3777 -2.3651 2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6405 -5.7629 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4529 0.2756 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6961 -1.6590 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6944 1.5894 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4794 1.1716 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 0.4875 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6848 -0.9732 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 2.7486 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7728 2.6780 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5610 -0.9202 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8633 4.0205 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 -3.2926 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3625 -1.1394 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9183 0.4418 2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0595 4.3794 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0793 2.6165 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4574 -5.4131 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9743 -3.2513 -2.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 0.1401 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1352 1.4614 -3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 0.3070 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 1.7071 -3.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4582 0.8909 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7285 1.1759 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4717 0.2104 4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4535 -1.0031 3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3728 -2.0201 4.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3981 -0.8733 3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1280 -3.1490 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4064 -2.8645 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5290 0.4739 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2006 -0.3852 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9720 -6.5748 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6654 -6.0295 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 -5.6916 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5064 -2.2123 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9633 2.0480 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9592 2.3075 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8205 1.5260 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 42 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 47 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
7 76 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 43 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 44 1 0 0 0 0
10 12 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 12 2 0 0 0 0
12 15 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
21 26 2 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 29 2 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
28 31 2 0 0 0 0
28 57 1 0 0 0 0
29 38 1 0 0 0 0
30 33 2 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 42 1 0 0 0 0
34 36 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 39 1 0 0 0 0
35 40 2 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 40 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 41 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(cyclohexen-1-yl)ethyl]-4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
4.2 InChl
InChI=1S/C35H34N4O3/c1-22-11-13-24(14-12-22)32-31-28(27-9-5-6-10-29(27)37-31)21-30-34(41)38(35(42)39(30)32)26-17-15-25(16-18-26)33(40)36-20-19-23-7-3-2-4-8-23/h5-7,9-18,30,32,37H,2-4,8,19-21H2,1H3,(H,36,40)/t30-,32?/m0/s1
4.3 InChlKey
ITXIVQUTGSPHPF-TZYYSAMKSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2C3=C(C[C@@H]4N2C(=O)N(C4=O)C5=CC=C(C=C5)C(=O)NCCC6=CCCCC6)C7=CC=CC=C7N3
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
