3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
2.9014 1.8837 -0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2209 -3.4371 -0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 -1.3065 -0.6804 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7379 -0.2648 -0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 2.2431 -1.0921 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 0.0662 -1.2458 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9380 -0.9022 0.4220 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2803 0.9175 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 -1.8217 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8040 0.5236 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7386 0.6677 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5048 0.0356 -2.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 1.6975 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 -2.2173 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6853 -1.6031 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 2.7504 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 -1.2947 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0120 0.1704 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3175 -0.4882 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7266 1.9798 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 4.0571 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0593 -1.6742 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0873 -1.2760 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 3.2821 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6291 4.3039 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 -0.1374 2.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6859 -0.0643 2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4059 -2.0353 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 -1.6372 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0931 -2.0168 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5331 -2.4017 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 -0.9676 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0536 -2.8256 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 -1.9416 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 -0.6174 -3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 -0.3252 -3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 1.0337 -3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 2.7880 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 -2.2369 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8753 -1.5575 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 1.2601 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7919 -0.0731 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3336 -1.5787 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 1.2073 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0066 4.8548 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -1.6922 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 -0.9766 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1241 3.4956 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 5.3085 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 0.9468 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4571 -0.5699 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 -0.5306 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7309 1.0180 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4784 -0.3347 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9013 -0.5598 3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9091 -2.3268 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9597 -1.6151 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1629 -1.5193 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7889 -2.8557 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 -3.1389 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 38 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
8 10 2 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 28 1 0 0 0 0
22 46 1 0 0 0 0
23 29 2 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-methyl-9-(4-methylphenyl)-4-(2-methylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
4.2 InChl
InChI=1S/C26H29N3O2/c1-16(2)13-28-15-22(30)29-14-20(18-11-9-17(3)10-12-18)23-19-7-5-6-8-21(19)27-24(23)26(29,4)25(28)31/h5-12,16,20,27H,13-15H2,1-4H3/t20?,26-/m0/s1
4.3 InChlKey
YFMHJPPUYQOGSC-GHZUAHJPSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2CN3C(=O)CN(C(=O)[C@@]3(C4=C2C5=CC=CC=C5N4)C)CC(C)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
