3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
1.7901 -0.7186 0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 -0.7095 -0.5530 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7881 -1.1479 -1.4196 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 1.9842 0.7090 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 -1.1861 1.4124 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 1.9819 -0.6938 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3342 -0.7221 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3253 -0.6881 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 -2.0655 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 -0.1994 1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 -2.0670 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4172 -0.1901 -1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6270 -2.0399 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 1.3019 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 -2.0660 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3560 1.3129 -1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 -2.9098 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 1.9005 3.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 -2.9452 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9996 1.9261 -3.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8492 -2.8609 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 3.2888 3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 -2.9192 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 3.3155 -3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 -1.1294 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 3.3318 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 -1.1897 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 3.3310 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0534 -1.9565 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 4.0255 1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0194 -2.0277 1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2588 4.0388 -1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 -1.5732 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 0.1741 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 0.2386 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 -1.5054 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 -2.6790 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 -2.5953 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9901 -0.6710 2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4916 -0.4284 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 -2.6693 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 -2.6012 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9841 -0.6481 -2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 -0.4352 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4484 -3.6130 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7335 1.3190 3.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3972 -3.6383 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 1.3549 -3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6499 -3.5263 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 3.7958 3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5973 -3.5925 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 3.8337 -3.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 -0.4064 -2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 3.8596 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -0.4759 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8510 3.8479 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0068 -1.9009 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 5.1083 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9723 -1.9898 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2281 5.1223 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 25 2 0 0 0 0
4 14 1 0 0 0 0
4 26 2 0 0 0 0
5 15 1 0 0 0 0
5 27 2 0 0 0 0
6 16 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 29 2 0 0 0 0
21 49 1 0 0 0 0
22 30 2 0 0 0 0
22 50 1 0 0 0 0
23 31 2 0 0 0 0
23 51 1 0 0 0 0
24 32 2 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 30 1 0 0 0 0
26 54 1 0 0 0 0
27 31 1 0 0 0 0
27 55 1 0 0 0 0
28 32 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine
4.2 InChl
InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2
4.3 InChlKey
CVRXLMUYFMERMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)CN(CCN(CC2=CC=CC=N2)CC3=CC=CC=N3)CC4=CC=CC=N4
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
