3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
1.5934 3.0393 1.1420 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5179 1.9591 -1.1198 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 -1.7399 -0.9784 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2074 -2.4548 0.6017 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 3.5721 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5968 1.0518 0.1338 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 5.3532 1.2424 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9075 3.1221 -0.9680 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9439 -2.6395 0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8132 -3.6413 -0.2431 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8798 -0.5103 -0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5225 -2.9491 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4469 -1.7695 0.2412 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7226 0.1463 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 0.4455 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 -3.2916 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4192 -1.7632 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4458 1.4121 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -0.3350 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2734 -4.5646 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 1.8089 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 -1.1081 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 2.2664 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3768 0.4727 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5705 0.1475 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0690 -4.1601 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 4.0803 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1557 2.0497 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5416 -2.0619 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 -4.2949 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 -0.6943 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8923 -2.2152 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 -3.6808 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3408 -2.1481 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -2.3138 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 0.4127 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 -0.5572 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3508 0.0771 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 0.5205 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9982 -2.5406 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7146 -3.8917 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 -3.2459 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 -1.2150 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6064 -2.7845 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8317 1.9767 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3050 1.1214 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 -0.3541 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4345 0.1532 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 -4.0054 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 -5.2919 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1626 -5.1400 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3327 -0.9055 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3597 -1.8039 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5775 -3.6033 2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 -4.4957 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4779 -5.0540 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 6.0007 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 5.7065 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8775 3.2158 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5286 3.8714 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 27 1 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 27 2 0 0 0 0
6 25 1 0 0 0 0
6 28 2 0 0 0 0
7 27 1 0 0 0 0
7 57 1 0 0 0 0
7 58 1 0 0 0 0
8 28 1 0 0 0 0
8 59 1 0 0 0 0
8 60 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 26 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
24 25 2 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-N-[3-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-methylpentyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
4.2 InChl
InChI=1S/C20H32N6S2/c1-3-14(24-13-5-7-16-18(9-13)28-20(22)26-16)11(2)10-23-12-4-6-15-17(8-12)27-19(21)25-15/h11-14,23-24H,3-10H2,1-2H3,(H2,21,25)(H2,22,26)/t11?,12-,13-,14?/m0/s1
4.3 InChlKey
FDILCXYULUBXSL-QPPOZKHWSA-N
4.4 Canonical SMILES
CCC(C(C)CNC1CCC2=C(C1)SC(=N2)N)NC3CCC4=C(C3)SC(=N4)N
4.5 lsomeric SMILES
CCC(C(C)CN[C@H]1CCC2=C(C1)SC(=N2)N)N[C@H]3CCC4=C(C3)SC(=N4)N
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
