3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 0 0 0 0 0 0999 V2000
4.8106 -2.7797 2.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5764 -1.4278 1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1649 -0.2432 -1.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8709 -0.9026 0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0073 3.5318 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 -1.5107 -0.7657 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 4.1328 -1.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5623 -1.1955 -1.7810 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 3.1817 -2.1372 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 -2.9904 0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3895 -2.6640 -2.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2015 -3.1415 -1.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5617 -1.0654 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 4.3025 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 0.1414 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8128 0.6923 -2.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5727 -0.3828 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 1.9817 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1253 -1.6069 -2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8207 -1.9611 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 -1.7037 2.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0024 0.3171 2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9852 5.8228 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 3.8446 2.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 4.0943 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 -0.1829 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 2.1829 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2550 -2.2145 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 -2.4137 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 -3.4125 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 -2.4271 1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 -0.1542 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6366 1.2338 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6313 0.8949 -3.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 0.2830 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 -2.2655 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 -1.6561 -3.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5736 -1.5524 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2823 -2.0508 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5749 -2.9714 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0470 -1.8418 3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 -1.0796 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2389 -2.6832 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1454 0.9870 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 0.2334 3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 0.8013 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 6.2276 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 6.3686 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0235 6.0521 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 4.4286 3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 2.7902 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8687 3.9611 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7991 3.0456 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 4.6855 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 4.3928 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 0.3817 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 1.5091 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 -2.2033 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6813 -4.3843 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 -3.5131 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4939 -2.1370 3.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 61 1 0 0 0 0
2 31 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 28 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 26 2 0 0 0 0
18 27 2 0 0 0 0
19 28 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]acetic acid
4.2 InChl
InChI=1S/C19H30N10O2/c1-18(2,3)28-11-15(21-24-28)8-26(7-14-10-27(23-20-14)13-17(30)31)9-16-12-29(25-22-16)19(4,5)6/h10-12H,7-9,13H2,1-6H3,(H,30,31)
4.3 InChlKey
MGQYHUDOWOGSQI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)N1C=C(N=N1)CN(CC2=CN(N=N2)CC(=O)O)CC3=CN(N=N3)C(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
