3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 0 0 0 0 0 0999 V2000
-0.0212 2.9054 -1.4959 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 -1.1793 -1.3926 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 -1.7025 1.7404 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 2.6936 -2.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 3.4108 -1.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 -0.1957 -2.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 -2.5741 -1.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0564 -0.5162 2.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 -2.5015 2.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 1.4738 -0.5683 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 -0.6490 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 -1.3041 0.6130 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 -0.6165 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5303 0.8974 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0418 -2.2933 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3704 -1.6601 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 1.4071 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 0.7229 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0757 3.9782 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3855 -1.0827 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 -2.7635 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5379 4.7350 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 -2.1866 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 -4.1235 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 4.0446 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1144 0.0948 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3186 -2.2184 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3704 5.5822 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0304 -2.1108 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -4.9622 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2546 4.8920 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3183 0.1704 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 -3.0572 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7286 5.6608 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 -0.9325 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8605 -4.4291 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 6.5672 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0637 -0.8514 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7087 -5.3258 -1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4658 -0.9605 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8078 -0.8519 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 1.1949 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 1.2891 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -3.1736 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 -2.6655 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 -2.4428 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 -1.2015 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 0.8769 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 2.4050 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 0.6720 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 1.3336 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 4.6963 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -3.1161 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 -4.5590 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8534 3.4640 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 0.9640 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 -1.1557 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 6.1788 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3764 -2.9765 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -6.0295 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3105 4.9475 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8903 1.0942 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9245 -2.6308 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6381 6.1698 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 6.6780 2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6519 7.5560 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5524 -1.8303 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7651 -0.1698 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8840 -0.4934 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0788 -4.8030 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1393 -6.1925 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 -5.6816 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 8 2 0 0 0 0
3 9 2 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 22 2 0 0 0 0
19 25 1 0 0 0 0
20 23 2 0 0 0 0
20 26 1 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
23 29 1 0 0 0 0
23 53 1 0 0 0 0
24 30 1 0 0 0 0
24 54 1 0 0 0 0
25 31 2 0 0 0 0
25 55 1 0 0 0 0
26 32 2 0 0 0 0
26 56 1 0 0 0 0
27 33 2 0 0 0 0
27 57 1 0 0 0 0
28 34 2 0 0 0 0
28 58 1 0 0 0 0
29 35 2 0 0 0 0
29 59 1 0 0 0 0
30 36 2 0 0 0 0
30 60 1 0 0 0 0
31 34 1 0 0 0 0
31 61 1 0 0 0 0
32 35 1 0 0 0 0
32 62 1 0 0 0 0
33 36 1 0 0 0 0
33 63 1 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
36 39 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
4.2 InChl
InChI=1S/C27H33N3O6S3/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27/h4-15H,16-21H2,1-3H3
4.3 InChlKey
BLZOXONTWBENEK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)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
