3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
1.4337 2.6992 0.8511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 0.4539 -0.7433 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 -1.4053 -0.0551 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.7211 2.5406 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 2.5318 -0.7742 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3694 -0.1424 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 0.5583 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2060 -1.6411 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 -0.0650 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 -2.2363 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 1.8177 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 2.0331 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 3.9155 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6831 -0.3337 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 -2.0298 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5324 3.9179 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6277 -0.8409 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 -1.2219 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7305 -1.6092 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3720 -0.5238 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 -1.4653 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0283 -0.2448 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5927 -2.0685 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0175 -1.9564 -2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2341 -0.9833 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3444 -1.7556 1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4885 -0.7168 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1741 0.5040 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 0.2679 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0887 -2.1771 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 -1.8506 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 0.6083 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0564 -0.0838 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7910 -2.3224 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1665 -3.2526 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4402 4.5333 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0088 4.2382 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 0.2949 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -1.1670 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2946 -2.1874 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5189 -3.0309 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 4.6004 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 4.2247 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5309 0.0681 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0266 -2.2282 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4800 -0.0586 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4624 -2.6713 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9308 -2.5541 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1628 -1.0507 -2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 -2.5473 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0415 -0.7407 3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0155 -2.1133 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0567 -0.9002 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4999 1.2685 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7967 0.8504 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 11 2 0 0 0 0
5 16 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 44 1 0 0 0 0
21 27 1 0 0 0 0
21 45 1 0 0 0 0
22 28 2 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-benzyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3-dien-8-one
4.2 InChl
InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-22-11-13-26(15-19-8-3-2-4-9-19)17-21(22)23(29)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3
4.3 InChlKey
RSAQARAFWMUYLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1CN2C3=C(CN(CC3)CC4=CC=CC=C4)C(=O)N5C2=NCC5
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
