3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 0 0 0 0 0 0999 V2000
5.4893 -1.6303 0.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 -2.4263 -1.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 -1.5924 1.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3038 1.7301 0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 -0.9992 -0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 1.4908 -1.4222 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 -2.1440 -0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4806 1.0625 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -0.0772 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7229 2.9733 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 1.0715 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 1.8210 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 -0.0790 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6043 2.9604 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6147 -1.0972 -1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5982 1.3339 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1236 -2.3896 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 3.8555 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6216 0.3943 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4620 -0.7191 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 3.5649 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7714 2.3935 -1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 -2.1834 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 -1.8811 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2985 -2.7595 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6743 -1.8304 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0915 -1.4884 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 -1.3548 2.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 2.8893 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 3.8017 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 -0.6809 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 -1.3604 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 2.2181 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9301 -2.8510 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1961 -3.1062 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6142 4.7534 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5296 0.5372 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6164 4.2368 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 2.1510 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 -1.9206 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1935 -3.3851 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1801 -2.4563 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 -3.3587 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3013 -2.0151 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1028 -1.3557 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7454 -1.1078 3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 23 2 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 13 1 0 0 0 0
5 20 2 0 0 0 0
6 12 1 0 0 0 0
6 22 2 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
7 40 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(5-methoxy-1,6,11-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl)ethyl]furan-2-carboxamide
4.2 InChl
InChI=1S/C21H18N4O3/c1-27-17-7-6-15-19(24-17)14(8-10-23-21(26)16-5-3-11-28-16)20-18-13(12-25(15)20)4-2-9-22-18/h2-7,9,11H,8,10,12H2,1H3,(H,23,26)
4.3 InChlKey
XJIUMLVQBQKCJA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC2=C(C=C1)N3CC4=C(C3=C2CCNC(=O)C5=CC=CO5)N=CC=C4
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
