3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-1.9143 4.8729 0.7532 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7536 1.1832 -2.0486 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -2.8303 -1.4199 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 -1.8644 1.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3795 -1.6011 0.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4065 -2.2928 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -0.8838 -1.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 0.4701 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0525 0.7164 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5285 2.1485 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0501 2.3909 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 1.3908 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 -0.4603 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 -0.1905 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5347 -1.5882 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2566 -1.8959 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0406 -3.4495 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 -4.7240 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 -1.5240 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0416 -0.9368 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 0.5183 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9888 1.3731 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2817 0.9450 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 2.7317 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0179 2.3036 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2394 3.1970 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 0.6882 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8585 -0.0102 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0438 2.8816 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 2.2731 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 2.1691 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7087 3.4201 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 -3.2818 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1273 -3.5587 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 -4.9459 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7258 -4.6486 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3011 -5.5722 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6069 -0.7952 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8598 -1.9343 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 1.0586 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 0.2595 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 3.4182 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6379 2.6516 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 15 2 0 0 0 0
5 20 2 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
4.2 InChl
InChI=1S/C19H17ClN2O2S2/c1-2-22-18(24)16-13-4-3-5-15(13)26-17(16)21-19(22)25-10-14(23)11-6-8-12(20)9-7-11/h6-9H,2-5,10H2,1H3
4.3 InChlKey
VCFUQXJBIOJXMV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)SC4=C2CCC4
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
