3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 0 0 0 0 0 0999 V2000
4.9369 -1.2400 -0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 1.2836 0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 -2.6608 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 2.5431 -0.5543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0460 -2.9324 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5694 1.4487 0.9648 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5277 0.6892 -1.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8591 1.1346 1.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 0.3755 -1.2177 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9591 -0.6854 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9143 0.8265 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9320 -2.6593 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5437 2.7019 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 -3.1703 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 3.1020 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 -3.0912 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1541 2.2189 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 -2.5181 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 1.5566 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 2.9403 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6435 1.1664 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 2.6091 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 0.8352 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9527 1.2141 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 -2.4408 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4344 0.6100 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8786 0.2592 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 -2.8791 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4624 -3.2377 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 -0.9799 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9377 -1.0585 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0738 1.1210 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6941 1.2724 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7299 -3.0506 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1044 -2.9901 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0433 3.1327 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0329 3.0699 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 -4.2656 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3793 -2.8218 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 4.1930 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 2.7149 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0630 -2.7523 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2240 -4.1865 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 -1.4246 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4587 -2.8724 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 3.7859 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 0.5980 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 3.1992 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0748 0.0024 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 -2.8141 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0092 -1.3473 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4873 1.1165 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1146 -0.5865 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1470 -0.0187 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4283 -3.5529 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
6 8 2 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 24 2 0 0 0 0
8 26 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 3 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-6-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,2,4,5-tetrazine
4.2 InChl
InChI=1S/C20H26N4O5/c1-3-8-25-9-10-26-11-12-27-13-14-28-15-16-29-19-6-4-18(5-7-19)20-23-21-17(2)22-24-20/h1,4-7H,8-16H2,2H3
4.3 InChlKey
OAKPIEOTVXLRCN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCOCC#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
