3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 1 0 0 0 0 0999 V2000
2.4216 0.4629 -0.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 -0.2777 0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1942 -1.9818 -0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4412 -1.8013 0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 1.6881 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8296 0.5247 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9479 0.0104 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3642 -0.6789 -0.3688 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3239 0.2143 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 0.0834 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 1.9724 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 -0.3988 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 0.1184 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8442 -1.1412 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4006 1.3240 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -0.7720 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 0.6530 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2142 -0.3297 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 1.1271 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 -0.2883 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1023 0.3650 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 -0.9947 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 0.5606 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3432 2.1013 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 2.3068 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 2.6431 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6119 -0.1729 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 -0.2706 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 -1.4624 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 1.0544 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 -0.6979 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9573 0.0603 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8161 -1.2518 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4928 -2.0922 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8847 -0.9923 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1605 1.3444 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 2.2194 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4856 1.4450 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0912 -2.2915 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 39 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 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
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ditert-butyl (2S)-2-hydroxybutanedioate
4.2 InChl
InChI=1S/C12H22O5/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6/h8,13H,7H2,1-6H3/t8-/m0/s1
4.3 InChlKey
GINKKVHSVSLTAV-QMMMGPOBSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)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
