3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
3.0589 -3.3826 -1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9905 2.3434 1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2968 1.5233 -1.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -1.1991 -1.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3980 -0.6849 1.7384 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 -2.8027 -0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 -2.5806 1.4160 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 0.6644 -0.7579 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 0.9242 0.5595 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5199 -1.6771 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6657 -1.5450 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2137 -0.5828 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 -0.3498 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 -0.5466 -2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 0.2086 2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 -2.5383 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3384 -2.0263 1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 0.2213 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4562 0.5595 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4243 1.5952 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0338 -0.4394 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 1.3004 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6892 1.8946 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1780 -0.4518 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3379 2.3082 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9475 0.2736 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6440 2.2186 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1329 -0.1280 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0996 1.6474 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3659 1.2072 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7365 1.6051 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9985 0.4400 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 0.1222 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8258 -1.2964 -2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9210 1.1026 2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9192 -0.2679 3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0747 -2.5429 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8374 2.1240 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9339 -1.5101 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 2.6926 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0182 -1.4966 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1558 2.3803 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4518 3.3783 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5075 -0.3020 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8209 3.2603 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6588 -0.9623 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0840 1.1679 2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3801 0.8565 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3950 2.3151 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3219 -0.2125 -2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5966 -0.1137 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6981 0.8732 -3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 29 1 0 0 0 0
2 31 1 0 0 0 0
3 30 1 0 0 0 0
3 32 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 10 2 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 17 2 0 0 0 0
8 12 2 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 21 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 38 1 0 0 0 0
21 26 2 0 0 0 0
21 39 1 0 0 0 0
22 42 1 0 0 0 0
23 27 1 0 0 0 0
23 40 1 0 0 0 0
24 28 2 0 0 0 0
24 41 1 0 0 0 0
25 29 2 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
27 30 2 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
4.2 InChl
InChI=1S/C23H20N6O3/c1-31-17-7-3-15(4-8-17)11-28-14-26-19-20-22(25-13-24-21(19)28)29(23(30)27-20)12-16-5-9-18(32-2)10-6-16/h3-10,13-14H,11-12H2,1-2H3
4.3 InChlKey
COUMZXFUZDBRCZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CN2C=NC3=C2N=CN=C4C3=NC(=O)N4CC5=CC=C(C=C5)OC
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
