3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-1.4735 0.9577 0.8976 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8070 2.7426 0.1894 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 -1.5332 -0.7408 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 2.3124 0.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7571 0.0895 0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7619 -1.9711 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0361 -0.6171 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -1.8390 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7440 0.0375 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4512 -1.1674 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1044 1.2374 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 0.7910 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 1.0130 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7773 1.7629 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7121 -0.9761 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3043 -0.6435 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 0.0265 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2087 1.4354 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 3.2358 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1274 -2.3135 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9679 -0.3041 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4596 -2.6402 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 -1.6365 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3988 -2.6779 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6930 -2.3824 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5302 0.0401 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7243 -0.7452 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1522 -1.2427 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4895 -2.8277 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 -0.5728 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9581 1.0095 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8027 -1.0557 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 -1.8143 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 0.2606 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 1.9717 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0103 3.7521 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 3.6674 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 3.4671 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 -3.1152 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7047 0.4605 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7795 -3.6776 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4161 -1.8909 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate
4.2 InChl
InChI=1S/C18H19NO2S2/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3
4.3 InChlKey
STAFOGVMELKGRI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CSC(=S)N3CCCCC3
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
