3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
-1.6944 1.9415 -1.5055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0855 -2.3564 1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 -4.1540 -1.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6137 0.0566 -0.4851 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1338 -0.6995 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5110 1.4627 1.5017 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 0.6134 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 -0.0131 -1.1917 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3268 0.6875 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 -0.1927 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7926 0.4393 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7468 1.2201 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3772 0.3404 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 -0.5742 0.9494 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9111 0.8258 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5752 0.8028 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4410 -1.3716 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 1.3988 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 0.7246 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1746 -1.5276 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 2.5985 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0602 -0.9413 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0459 -1.7543 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 2.6144 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 3.6765 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -2.4190 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8058 -2.1634 1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 3.6598 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5121 4.7276 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0109 4.7175 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 -3.5014 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6764 -3.2455 1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 -3.9145 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3173 -3.6794 -2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 1.6392 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 -0.7821 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 1.3426 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2460 -0.2913 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9539 -1.2543 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6974 -0.1519 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7380 0.9955 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7703 2.2710 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0067 1.2125 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0839 -0.2901 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4375 1.3400 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 -0.5542 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5952 1.6064 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5920 0.1696 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3528 -1.9075 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 -1.7843 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4037 -0.8462 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8426 -1.4624 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1698 -1.5768 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7299 1.2075 2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 3.6989 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 -2.0698 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7317 -1.6497 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 3.6535 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7420 5.5612 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6263 5.5446 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 -3.5671 2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 -4.7568 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5842 -2.6557 -3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 -3.7857 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 -4.3150 -3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 20 2 0 0 0 0
3 31 1 0 0 0 0
3 34 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
6 54 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
25 55 1 0 0 0 0
26 31 1 0 0 0 0
26 56 1 0 0 0 0
27 32 2 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
28 58 1 0 0 0 0
29 30 2 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-methoxyphenyl)-6-(4-methylcyclohexyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
4.2 InChl
InChI=1S/C28H31N3O3/c1-17-10-12-19(13-11-17)30-16-25(32)31-24(28(30)33)15-22-21-8-3-4-9-23(21)29-26(22)27(31)18-6-5-7-20(14-18)34-2/h3-9,14,17,19,24,27,29H,10-13,15-16H2,1-2H3
4.3 InChlKey
AGMRYLZCJAJOQF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(CC1)N2CC(=O)N3C(C2=O)CC4=C(C3C5=CC(=CC=C5)OC)NC6=CC=CC=C46
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
