3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
5.9170 4.9040 -0.0054 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7282 -3.1878 0.0522 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 1.0213 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 -0.9729 -0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 0.0195 -0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 -0.2241 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 -3.1040 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0547 4.1429 -0.2338 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3538 -3.0384 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 -2.2589 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -2.3785 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3442 -0.7859 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7634 2.0646 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 1.4434 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 -1.0286 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 3.5909 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -0.2059 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -2.4015 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 -0.6191 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4484 -4.4368 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 -2.8816 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2455 0.7185 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5697 -1.6973 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6992 -5.0517 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8534 -4.2747 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8724 3.6842 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0194 5.6115 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 1.3504 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4896 1.3748 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0334 2.6457 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0071 2.6702 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2789 3.3058 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 1.6857 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3054 1.6968 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 1.7966 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 1.7768 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1506 3.9028 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 3.9600 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3931 -0.3776 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -5.0668 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6885 -2.3202 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 -1.6939 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 -6.1352 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8288 -4.7526 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8206 4.2350 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3714 3.8291 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1639 2.6349 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0293 6.0195 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5817 6.0268 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4349 5.9673 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 0.8501 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 0.8936 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2402 3.1288 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 3.1722 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 12 2 0 0 0 0
7 11 2 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 2 0 0 0 0
10 12 1 0 0 0 0
10 21 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-(4-chlorophenyl)-8-[3-(dimethylamino)propylamino]-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
4.2 InChl
InChI=1S/C24H22ClN5OS/c1-29(2)13-5-12-26-21-17-6-3-4-7-18(17)22-27-23-20(24(31)30(22)28-21)19(14-32-23)15-8-10-16(25)11-9-15/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,26,28)
4.3 InChlKey
KVJFSCNNYXVMCP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCNC1=NN2C(=NC3=C(C2=O)C(=CS3)C4=CC=C(C=C4)Cl)C5=CC=CC=C51
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
