3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-1.2658 1.1241 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7259 -0.5934 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6139 1.6097 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 0.9636 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9738 -0.9252 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 1.2058 -0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 -0.0275 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 -1.1368 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 -0.1104 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 0.7150 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2380 -2.4689 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 -1.2965 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 2.4922 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0379 -3.1585 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 -2.6892 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9335 0.4600 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -3.4394 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 2.5882 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 1.4531 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0212 2.6516 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3663 0.5824 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 2.7784 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 2.6195 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5672 3.2049 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 -4.2468 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 -3.4152 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3641 -4.0965 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3710 -4.0614 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3812 -2.9485 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7762 3.6014 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9671 2.5264 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 2.4273 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1928 2.4170 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4709 0.7779 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 1.0415 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 3.0022 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 3.0317 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9661 3.1016 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5246 -0.2553 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4297 0.2092 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 1.2822 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 10 2 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 9 1 0 0 0 0
4 16 2 0 0 0 0
5 12 2 0 0 0 0
5 16 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N,4-N,12-N,12-N,9,13-hexamethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine
4.2 InChl
InChI=1S/C15H20N6/c1-9-7-8-10-12(17-14(16-10)19(2)3)13-11(9)18-15(20(4)5)21(13)6/h7-8H,1-6H3
4.3 InChlKey
UVFPFOOUDSEHMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C3C(=NC(=N3)N(C)C)C=C1)N(C(=N2)N(C)C)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
