3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 1 0 0 0 0 0999 V2000
4.3032 0.6534 -0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 -2.7375 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2940 -4.8134 -0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 0.7303 -0.3602 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8587 2.2032 -1.1989 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 -2.4840 -0.7597 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -3.7849 -0.1823 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 0.0183 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 0.7931 -0.8777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4788 -1.3339 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3829 -0.1567 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8752 -1.4274 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4651 2.1443 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 2.8470 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 0.6474 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 -2.6716 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7548 0.1405 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 -3.7647 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6507 2.8221 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5887 4.2416 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -2.4191 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 0.5058 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 4.2104 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 0.2967 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7196 0.2660 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 4.9196 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3206 -5.1015 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 0.5107 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0690 0.4156 2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 0.5815 2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 0.5509 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4290 0.4877 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3882 0.7085 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5322 0.3537 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 2.7555 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5624 2.3980 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 4.8150 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 -1.8093 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -3.4104 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -2.0066 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 0.4734 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 4.7415 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 0.2008 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4632 0.1456 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6365 6.0004 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3546 -5.0498 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2869 -5.6455 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7226 -5.6539 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3141 0.2972 3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6879 0.7045 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7963 0.6500 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8071 1.4191 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7698 -0.3448 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8723 0.3710 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4161 0.9304 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 28 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 22 2 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 26 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 29 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 30 1 0 0 0 0
24 43 1 0 0 0 0
25 31 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 32 1 0 0 0 0
29 49 1 0 0 0 0
30 33 2 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
4.2 InChl
InChI=1S/C26H22N4O3/c1-15-13-14-19(33-15)21-24-23-20(25(31)29(3)26(32)28(23)2)22(16-9-5-4-6-10-16)30(24)18-12-8-7-11-17(18)27-21/h4-14,21,27H,1-3H3
4.3 InChlKey
MNOOVRNGPIWJDI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(O1)C2C3=C4C(=C(N3C5=CC=CC=C5N2)C6=CC=CC=C6)C(=O)N(C(=O)N4C)C
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
