3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-6.3609 -0.5361 -1.3444 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5080 3.1389 0.6153 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 -3.3912 2.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2958 0.8569 -0.5091 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 -1.3394 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4829 -0.8159 -1.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0931 0.3576 -1.6865 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -5.1053 0.9339 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 -1.4389 0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0168 1.0269 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2672 1.5298 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 -0.5154 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 -0.2628 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7107 2.0112 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 -2.8982 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 3.1910 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 1.3430 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 -0.3298 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 1.8091 1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4314 4.4240 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 2.7652 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 -3.7879 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 0.4781 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -1.2019 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8498 0.4144 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 -1.2657 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 -0.4576 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6995 -1.1808 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 -2.9950 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 -3.2853 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 0.8044 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 2.4906 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 2.0035 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4733 4.2469 3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2535 5.2610 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 4.7446 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5614 2.8367 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0925 3.2432 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9067 3.3262 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 1.1581 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 -1.8350 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 1.0491 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 -1.9492 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3767 -5.4106 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 -5.8214 1.5988 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 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 17 2 0 0 0 0
8 22 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 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]acetamide
4.2 InChl
InChI=1S/C19H18ClN5OS/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)22-14(8-15(21)26)18-24-23-11(3)25(18)19/h4-7,14H,8H2,1-3H3,(H2,21,26)/t14-/m0/s1
4.3 InChlKey
QECMENZMDBOLDR-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)N)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)N)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
