3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 34 0 1 0 0 0 0 0999 V2000
3.4501 2.7522 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 0.5321 -0.3905 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 0.9082 1.1785 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1284 -0.1972 -1.3735 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 -0.7457 1.5025 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5678 -1.6930 -0.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0234 -2.0332 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2798 -0.5173 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 -1.0723 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 0.3692 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5283 -0.6436 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8077 0.1523 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 -0.9647 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9684 0.2626 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0172 -0.3010 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 1.7404 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1337 0.9975 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1808 0.4534 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 -0.8954 2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 -2.5839 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 -2.2748 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4598 -2.8914 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6294 0.1448 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3218 1.3292 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1821 -0.3005 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5238 -1.0816 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 0.5890 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9255 -1.3909 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 1.7108 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9761 1.5228 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 0.5213 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
3 17 1 0 0 0 0
4 15 2 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carbaldehyde
4.2 InChl
InChI=1S/C14H13N3O/c18-8-17-6-9-3-10(7-17)12-5-14-13(4-11(9)12)15-1-2-16-14/h1-2,4-5,8-10H,3,6-7H2
4.3 InChlKey
WFXWKRXICPYTSW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CN(CC1C3=CC4=NC=CN=C4C=C23)C=O
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
