3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 0 0 0 0 0 0999 V2000
4.6931 -1.5020 1.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7806 -0.1646 -0.4777 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9598 3.8090 1.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6113 -1.0270 -1.0881 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 -0.2158 1.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4201 -2.7808 -0.9887 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 -2.5198 0.7517 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 -1.5564 0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 -3.7464 -0.8333 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2991 1.1855 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 2.3516 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2034 1.3624 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1025 3.6980 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6912 2.7480 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5073 -0.6328 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5051 -1.8888 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 -2.0783 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1102 0.5111 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6052 -1.4332 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5075 -2.4857 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3696 -0.0817 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0722 -2.6936 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 -1.4188 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 -3.6123 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 1.8529 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0907 2.5833 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 0.6349 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3501 1.9611 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 0.5341 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4220 -3.8466 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -4.7650 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 3.9144 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 2.6819 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0523 4.6185 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2974 4.0027 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3587 1.1847 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7505 2.2828 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 2.2907 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1674 1.2228 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 0.5914 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5374 4.5075 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1524 3.8394 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5529 2.8686 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7662 2.8492 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9707 3.7395 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7442 -0.0351 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2529 -2.9377 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 -3.6780 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 2.3471 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4537 0.1553 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 1.0387 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2971 1.2861 2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7316 -0.1283 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 -4.2227 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 -4.5209 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 -3.7537 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 -5.5195 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -5.3151 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 -4.4392 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9907 4.4152 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4294 2.2186 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 5.6467 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1525 4.5494 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 45 1 0 0 0 0
4 17 2 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 29 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
7 30 1 0 0 0 0
8 19 2 0 0 0 0
8 22 1 0 0 0 0
9 22 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 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 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 16 2 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 25 2 0 0 0 0
19 20 1 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 27 2 0 0 0 0
24 31 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 32 2 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
28 33 2 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 34 1 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 35 2 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,7,9-trimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one
4.2 InChl
InChI=1S/C26H28N8O/c1-16-23-24(31-26(29-16)30-19-14-28-34(15-19)20-8-10-27-11-9-20)32(2)22-13-18-7-5-4-6-17(18)12-21(22)25(35)33(23)3/h4-7,12-15,20,27H,8-11H2,1-3H3,(H,29,30,31)
4.3 InChlKey
CHSDJDLAKKAWCI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=NC(=N1)NC3=CN(N=C3)C4CCNCC4)N(C5=CC6=CC=CC=C6C=C5C(=O)N2C)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
