3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
-0.5156 1.2071 2.0589 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9788 -0.2472 2.0281 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -2.4379 -1.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 -2.2052 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5907 2.9195 -0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8180 -2.7746 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 -0.0340 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3830 0.7337 -0.5055 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 1.2953 0.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5926 -0.1599 -0.6440 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0693 2.1720 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 -0.5420 0.2074 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1583 1.1497 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 -1.0403 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 1.7559 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -1.3882 -0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2059 -1.6180 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4087 1.2738 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 -1.1150 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 0.9277 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2833 0.1277 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5979 -0.1729 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 2.9492 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9698 2.6597 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8703 -1.7629 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2958 -1.8912 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1905 -1.2978 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7736 2.2080 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4723 -1.9619 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6342 1.9189 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4680 0.8382 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6692 0.1783 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3337 0.2932 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -2.6407 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 -3.4482 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
3 16 1 0 0 0 0
3 34 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 21 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,7S,8S,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione
4.2 InChl
InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
4.3 InChlKey
FIVPIPIDMRVLAY-RBJBARPLSA-N
4.4 Canonical SMILES
CN1C(=O)C23CC4=CC=CC(C4N2C(=O)C1(SS3)CO)O
4.5 lsomeric SMILES
CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O
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
