3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 0 0 0 0 0 0999 V2000
-3.5407 2.4423 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 -0.8083 -0.4084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 1.4331 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 -0.9323 -0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 0.3408 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 1.5720 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 1.7802 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6440 0.5007 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0151 -0.7561 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 0.2316 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 2.7556 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 2.6566 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1459 -2.0620 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0167 0.5835 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 -1.9074 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 1.4417 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 0.1125 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 -1.0183 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 -0.5716 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1695 -1.8156 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8579 -0.0091 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2482 -2.2833 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4389 -1.2748 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 -2.4118 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1214 2.4522 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 2.2581 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 3.7281 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 3.5511 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8753 -2.7801 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -1.9001 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -2.5168 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4969 1.5534 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 -2.9039 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 -0.5012 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 -2.7206 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 0.8655 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6328 -3.1796 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5181 -1.3744 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0866 -3.3984 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 10 2 0 0 0 0
4 18 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
11 12 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
22-methyl-3,11,22-triazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-10-one
4.2 InChl
InChI=1S/C20H15N3O/c1-22-17-9-5-2-6-13(17)12-14-10-11-23-19(18(14)22)21-16-8-4-3-7-15(16)20(23)24/h2-11H,12H2,1H3
4.3 InChlKey
ANGXHCZQCXWJJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2CC3=C1C4=NC5=CC=CC=C5C(=O)N4C=C3
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
