3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-1.3425 -2.6012 -0.6088 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3505 -2.5971 0.6085 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 1.1384 -0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7429 1.1332 0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6147 0.1988 1.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 0.1943 -1.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7530 -4.1987 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 -4.1967 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 -1.6821 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 1.8894 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 1.8810 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2049 0.3334 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2059 0.3299 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 1.0632 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 3.2080 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1453 1.0511 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9246 3.1994 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1006 -4.3155 1.0659 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1724 -5.0179 -0.5583 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1135 -4.3131 -1.0654 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1871 -5.0144 0.5592 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8408 2.1358 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8470 2.1277 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2097 0.7826 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 1.6140 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 0.1295 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9445 3.0363 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7793 3.8166 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 3.7793 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 0.7701 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0518 1.5993 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 0.1175 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9538 3.0274 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7905 3.8056 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 3.7733 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 2 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
M ISO 4 19 2 20 2 21 2 22 2
4. 国际命名与标识
4.1 IUPAC Name
dipropan-2-yl 2-(4,4,5,5-tetradeuterio-1,3-dithiolan-2-ylidene)propanedioate
4.2 InChl
InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3/i5D2,6D2
4.3 InChlKey
UFHLMYOGRXOCSL-NZLXMSDQSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C
4.5 lsomeric SMILES
[2H]C1(C(SC(=C(C(=O)OC(C)C)C(=O)OC(C)C)S1)([2H])[2H])[2H]
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
