3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-1.1968 2.6196 -0.7766 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3466 2.5448 0.7778 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 -0.5714 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1676 -0.4467 0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 -0.6846 1.8713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -0.6178 -1.8715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 -1.7167 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 -1.5423 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 0.3386 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 -2.9662 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 -1.7841 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 -2.8399 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 -1.5461 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1181 -0.3700 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1382 -0.3041 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 1.6789 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4498 4.1209 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 4.0873 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 -1.6006 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 -1.3985 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 -3.8687 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 -2.9880 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 -3.0264 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 -2.6368 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6613 -0.8663 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6452 -1.8652 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9249 -3.7052 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5465 -2.9026 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 -2.9346 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 -2.3588 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 -0.5951 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7466 -1.6520 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9105 5.0544 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 4.9922 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 14 2 0 0 0 0
6 15 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate
4.2 InChl
InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3
4.3 InChlKey
YPIQVCUJEKAZCP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(=C1SC=CS1)C(=O)OC(C)C
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
