3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-6.3110 -0.0256 1.3894 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 3.0232 -0.5192 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 -5.0767 -0.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2658 -3.5085 -2.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4245 0.6189 0.4598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 -1.3521 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4659 -1.1975 1.1548 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1870 -0.1065 1.5700 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 -1.5582 -0.3710 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1556 1.0482 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 1.4178 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 -0.7623 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 -0.2109 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 2.1363 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 -3.0574 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 3.2561 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 0.9653 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9346 -0.1656 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 2.0908 -1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 4.5595 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 2.3365 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 -3.8627 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 0.6277 1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 -0.9155 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 0.6709 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2111 -0.8725 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6414 -0.0793 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 -1.2707 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 -3.2964 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -3.3731 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 2.3113 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 2.8340 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 1.1266 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 4.4485 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 5.3197 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9599 4.9497 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4312 2.8311 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2810 2.9446 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 2.2921 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 1.2132 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5354 -1.5354 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0393 1.2927 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9191 -1.4615 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0152 -5.6301 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 22 1 0 0 0 0
3 44 1 0 0 0 0
4 22 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 17 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 22 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
4.2 InChl
InChI=1S/C19H17ClN4O2S/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h4-7,14H,8H2,1-3H3,(H,25,26)/t14-/m1/s1
4.3 InChlKey
LJOSBOOJFIRCSO-CQSZACIVSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)O)C4=CC=C(C=C4)Cl)C
4.5 lsomeric SMILES
CC1=C(SC2=C1C(=N[C@@H](C3=NN=C(N32)C)CC(=O)O)C4=CC=C(C=C4)Cl)C
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
