3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 0 0 0 0 0 0999 V2000
8.4993 -1.6162 0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0599 0.2049 0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0525 -0.4511 0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8473 0.5136 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2209 -3.4367 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 -1.1551 -0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6627 -0.2394 -0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3995 1.1277 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 -0.0882 -0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8411 0.8457 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1208 3.8031 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 1.6826 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6127 1.6702 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 2.9802 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4203 2.9677 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9729 5.0709 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6023 -1.7123 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6874 -0.5356 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 -2.6307 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 -1.8793 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9306 -2.1152 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8556 -4.0000 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9734 -2.1677 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5628 0.1059 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2041 -4.3279 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5006 -1.4004 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8631 -1.3099 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0568 1.1013 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5524 1.1088 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8018 -0.0690 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 1.1065 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8564 2.3203 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 2.3264 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9818 -0.4967 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7941 0.6958 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8952 0.5508 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 4.1065 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7725 1.0992 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4759 1.9340 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 1.9208 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8949 1.0781 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 2.7400 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0683 3.5700 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1912 3.5488 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4903 2.7266 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0415 4.8327 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 5.6762 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7367 5.6848 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7741 -1.4387 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0886 -4.7656 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 -3.1730 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 -5.3691 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 -1.7133 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -2.1512 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3794 -2.2722 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7589 -1.0780 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3947 1.5962 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4330 1.6697 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 2.0561 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3955 3.2638 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 3.2686 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3449 1.1587 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8974 1.4250 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5018 -0.1111 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 2 0 0 0 0
2 35 1 0 0 0 0
2 64 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 18 2 0 0 0 0
4 24 1 0 0 0 0
5 21 2 0 0 0 0
5 25 1 0 0 0 0
6 23 1 0 0 0 0
6 24 2 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 34 1 0 0 0 0
8 24 1 0 0 0 0
8 31 1 0 0 0 0
8 59 1 0 0 0 0
9 30 1 0 0 0 0
9 31 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
21 49 1 0 0 0 0
22 25 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
35 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-hydroxy-1-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
4.2 InChl
InChI=1S/C26H29N7O2/c1-16-2-5-18(6-3-16)33-22-13-27-10-8-19(22)20-12-28-26(31-25(20)33)30-23-7-4-17-14-32(24(35)15-34)11-9-21(17)29-23/h4,7-8,10,12-13,16,18,34H,2-3,5-6,9,11,14-15H2,1H3,(H,28,29,30,31)
4.3 InChlKey
BBUVDDPUURMFOX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(CC1)N2C3=C(C=CN=C3)C4=CN=C(N=C42)NC5=NC6=C(CN(CC6)C(=O)CO)C=C5
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
