3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-6.5061 -1.1372 -1.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 1.7525 -0.4175 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 1.1466 1.9001 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3992 3.3725 2.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4367 -2.2166 0.8975 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7001 -0.1861 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4044 0.6301 0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8604 -0.2448 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0000 0.4002 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 -1.6194 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 -0.4487 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1334 -0.9518 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2589 -0.3337 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9327 -1.7168 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3782 -0.3565 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 -0.3032 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 -2.8625 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 2.7838 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3733 2.4263 1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8187 -1.4535 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 -2.7244 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9235 4.1876 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7179 -0.4156 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 -1.3341 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -0.2802 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0861 -2.2676 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2432 -0.1934 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9815 -1.1781 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8857 0.8757 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4266 1.7760 -1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0840 2.8728 -2.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8946 0.7753 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9950 -0.7320 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9682 0.3687 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 1.4577 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9146 -2.4136 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 -1.6997 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2184 -0.8745 -3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 -2.0274 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2685 -1.3587 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1274 0.1594 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 0.6691 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 0.6974 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6072 -3.8454 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 -3.6369 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0375 4.5949 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7965 4.7924 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7745 4.2254 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5294 -1.0235 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6942 0.5311 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9376 -0.2399 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 4.3582 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5601 3.1157 3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 0.4717 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7089 -3.1056 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0677 -1.1679 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1166 2.6111 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5579 3.1051 -3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1023 3.7779 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 7 1 0 0 0 0
2 18 2 0 0 0 0
3 7 1 0 0 0 0
3 19 2 0 0 0 0
4 19 1 0 0 0 0
4 52 1 0 0 0 0
4 53 1 0 0 0 0
5 26 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 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 17 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 43 1 0 0 0 0
17 21 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 56 1 0 0 0 0
29 30 3 0 0 0 0
30 31 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
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m0/s1
4.3 InChlKey
WKDNQONLGXOZRG-BOPKNSRXSA-N
4.4 Canonical SMILES
CC#CC1=CC(=CN=C1)C2=CC3=C(CC4(C35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2
4.5 lsomeric SMILES
CC#CC1=CC(=CN=C1)C2=CC3=C(CC4([C@]35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2
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
