3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 1 0 0 0 0 0999 V2000
3.2013 -0.7657 -0.6885 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2839 -0.1263 -2.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5583 1.2532 -0.2713 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3370 -0.8895 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4669 1.6639 0.1534 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4401 0.3381 0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5056 -0.7410 -1.6553 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1316 -1.0969 0.0306 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.6925 0.3425 0.1074 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8776 -1.3597 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5165 -1.6185 -0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7238 0.8107 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1760 -2.4394 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 0.7190 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4724 -2.2289 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9762 2.6494 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6643 2.1837 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 -3.3146 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5455 3.0997 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0113 -1.0610 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0416 -2.5506 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5261 -0.2839 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 0.2427 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1474 1.4919 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 0.5392 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 2.6399 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 1.2776 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1168 -0.8336 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5442 0.6969 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4285 -0.6387 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1930 -0.8616 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1344 -1.5681 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5028 0.4718 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 -2.4263 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6248 -0.8911 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -2.3806 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 1.3094 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 1.1876 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0750 0.0790 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4513 0.5613 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9353 -2.7198 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7232 2.7916 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 3.2898 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9625 2.4748 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5453 2.3064 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 -3.6768 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9896 -4.2020 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9212 4.1258 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 3.1166 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 -0.5487 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9336 -0.5866 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2478 -2.6594 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 -3.0171 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 2.9219 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 2.3903 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 3.5131 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9709 2.2793 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6652 -1.7325 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4367 1.1833 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2149 -1.3784 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 22 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 24 1 0 0 0 0
5 25 2 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 26 1 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
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 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
[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
4.2 InChl
InChI=1S/C24H30N4OS/c1-16-22(30-24(25-16)26-9-4-5-10-26)23(29)28-12-6-7-17-13-18-14-19(21(17)28)15-27-11-3-2-8-20(18)27/h4-5,9-10,13,18-21H,2-3,6-8,11-12,14-15H2,1H3/t18-,19-,20?,21?/m0/s1
4.3 InChlKey
KXCIKGUQPMPUEH-IKJYFWGWSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)N2C=CC=C2)C(=O)N3CCCC4=C[C@H]5C[C@H](C43)CN6C5CCCC6
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
