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
-6.3123 -0.0333 -1.3917 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 3.0238 0.5229 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 -5.0799 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 -3.5044 2.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4219 0.6223 -0.4629 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0978 -1.3516 -0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4644 -1.1921 -1.1617 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1836 -0.0997 -1.5768 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4850 -1.5568 0.3658 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1538 1.0478 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 1.4190 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4335 -0.7589 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 -0.2109 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 2.1337 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7662 -3.0557 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 3.2540 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5728 0.9709 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 -0.1661 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 2.0855 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 4.5558 1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 2.3431 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8161 -3.8616 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3679 0.6288 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.9203 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 0.6699 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2112 -0.8792 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6428 -0.0842 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 -1.2696 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 -3.3727 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 -3.2925 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0884 1.1195 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 2.8261 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6180 2.3075 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 4.9454 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 5.3175 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 4.4426 2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 2.9511 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 2.8367 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8804 2.3009 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 1.2172 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5345 -1.5420 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0429 1.2931 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9181 -1.4715 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 -5.6339 1.0534 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-[(9S)-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-/m0/s1
4.3 InChlKey
LJOSBOOJFIRCSO-AWEZNQCLSA-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
