3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-3.9849 1.1848 -2.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2770 -0.5384 1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 0.1583 -0.5397 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3430 -1.9758 0.5975 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 2.3786 -0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 -1.7777 -0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0692 -1.0277 -0.3176 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4501 -0.6196 0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3112 -1.8006 -1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 0.4389 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2888 -1.8450 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 1.4503 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 1.6359 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -3.0287 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 -2.7058 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 -0.2743 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 2.6331 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0764 2.9917 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -1.5521 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7507 3.9304 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2002 4.1477 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 0.2141 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0565 -2.2178 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -0.4963 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -1.7027 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 -0.0249 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 1.2143 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8409 -0.7906 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9953 -0.1209 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -1.1385 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 -2.1318 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3389 0.7319 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 0.0660 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 -2.4346 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 -1.5343 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 -3.4859 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6503 -3.7847 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0124 -3.6365 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1781 -2.1727 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 2.4234 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 2.7932 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1209 3.0158 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 3.1446 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 3.8891 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 4.7741 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 4.2343 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 5.0908 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4385 1.1404 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 -3.1140 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1055 -2.2213 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8690 3.2823 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 2.3853 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1254 -2.3579 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9873 -1.9672 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 2 0 0 0 0
2 28 2 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
4 19 2 0 0 0 0
5 27 1 0 0 0 0
5 51 1 0 0 0 0
5 52 1 0 0 0 0
6 28 1 0 0 0 0
6 53 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]propanediamide
4.2 InChl
InChI=1S/C22H26N4O2/c23-20(27)19(21(24)28)14-8-9-16-18(12-14)26-17-7-2-1-5-13(17)11-15-6-3-4-10-22(15,26)25-16/h8-9,12,15H,1-7,10-11H2,(H2,23,27)(H2,24,28)/t15-,22+/m1/s1
4.3 InChlKey
IQDZUGVXDFBPLA-QRQCRPRQSA-N
4.4 Canonical SMILES
C1CC[C@@]23[C@H](C1)CC4=C(N2C5=CC(=C(C(=O)N)C(=O)N)C=CC5=N3)CCCC4
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
