3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
1.4103 -0.7603 1.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 1.9435 1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2330 -0.9374 1.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 -1.5604 -1.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 2.7819 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3299 -1.7017 -0.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 -0.2881 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 0.9534 1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8886 -1.3940 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -1.8186 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 -1.3820 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0016 -2.5469 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5080 3.7726 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2530 -0.6162 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 3.6690 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 -0.8043 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 2.7977 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 -1.1567 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4315 -2.9522 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 2.2877 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4130 -0.2869 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1260 0.0067 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1662 0.7237 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 1.3472 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7109 -1.6630 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7239 -2.3178 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -2.4806 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9344 -0.9252 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 -3.4401 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 -1.9033 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 4.7802 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3727 3.6040 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2022 0.4505 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7894 -1.1417 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7022 4.4210 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0814 3.8855 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 -1.8666 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 -0.2804 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 -2.0750 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 -3.6242 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8772 -3.4728 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 2.0240 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 1.5174 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8436 2.2637 -2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9843 -0.8190 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4309 0.7817 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 -0.4305 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 11 2 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 19 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-di(butanoyloxy)propyl butanoate
4.2 InChl
InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
4.3 InChlKey
UYXTWWCETRIEDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
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
