3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-1.5270 0.3352 -0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0773 -0.8886 1.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7476 -0.2140 -0.4076 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3412 1.7873 -1.3369 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0443 0.6685 1.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8461 2.4594 -0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5866 1.2253 0.5690 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 1.3399 2.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4941 -1.6448 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 -1.7384 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 -2.5779 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 -3.1810 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 -4.0169 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1318 -4.1050 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 0.5437 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8525 0.5844 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6077 1.7755 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0121 0.2524 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 0.1675 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9782 1.2243 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 2.7248 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4464 -0.9273 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7314 -0.6314 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 -0.4394 -2.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3018 1.3249 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 -0.1702 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 -0.6586 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -0.1628 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3065 0.3025 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7354 0.1560 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 0.8734 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1915 2.4747 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9911 1.1364 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 -2.0052 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 -1.1191 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 -1.3717 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3925 -2.2974 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 -2.5459 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7742 -3.2222 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 -3.5341 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9281 -4.4172 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 -4.6437 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0735 -3.8372 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2368 -5.1384 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5402 3.7196 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0211 -1.8949 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4521 -1.2388 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 -0.6875 -3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7555 1.6125 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1014 2.2068 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9635 0.6404 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 -1.1153 -3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 -0.5957 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7974 2.6044 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1387 2.4973 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3873 3.3009 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2205 1.9474 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2256 0.1818 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6044 1.2425 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 26 1 0 0 0 0
2 30 2 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 16 2 0 0 0 0
4 17 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 20 2 0 0 0 0
6 21 1 0 0 0 0
7 30 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 31 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 24 2 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-cyano-3-[5-(3-cyclohexyl-10-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide
4.2 InChl
InChI=1S/C25H26N6O2/c1-29(2)25(32)16(14-26)13-18-9-10-21(33-18)24-28-20-15-27-23-19(11-12-30(23)3)22(20)31(24)17-7-5-4-6-8-17/h9-13,15,17H,4-8H2,1-3H3/b16-13+
4.3 InChlKey
RPIGHLXKDWUGDT-DTQAZKPQSA-N
4.4 Canonical SMILES
CN1C=CC2=C3C(=CN=C21)N=C(N3C4CCCCC4)C5=CC=C(O5)C=C(C#N)C(=O)N(C)C
4.5 lsomeric SMILES
CN1C=CC2=C3C(=CN=C21)N=C(N3C4CCCCC4)C5=CC=C(O5)/C=C(\C#N)/C(=O)N(C)C
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
