3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-1.0594 -0.3955 0.8416 P 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 -0.7983 -0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1438 -0.8404 2.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2813 1.5700 -1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4955 -1.6264 0.8608 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7595 -1.8686 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 -1.4178 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 -2.7330 1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6314 -3.1514 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 -1.9686 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6065 -0.5888 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 1.2996 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 0.3499 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 -0.9614 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 1.8178 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 -0.3676 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 2.1083 1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8249 -1.1129 -2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 3.1448 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0214 -0.5191 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0336 3.4352 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0287 -0.8917 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2572 3.9535 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8578 1.5625 -2.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6510 -0.7057 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 -2.3940 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 -0.9629 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0175 -3.6892 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 -2.8826 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 -2.5025 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 -3.1089 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 -3.2708 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 -4.0491 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1128 -1.1862 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 -2.9226 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 -1.9274 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 0.2313 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1057 0.5330 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 -1.1313 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4554 1.2011 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 -0.0742 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5392 1.7170 2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 -1.4012 -3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 3.5477 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9587 -0.3460 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 4.0649 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9718 -1.0089 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 4.9864 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6747 2.5368 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3946 0.7925 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 1.4023 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
4 13 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 20 2 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[[(2S)-3-(methoxymethoxy)-2,3-dimethylbutyl]-phenylphosphoryl]benzene
4.2 InChl
InChI=1S/C20H27O3P/c1-17(20(2,3)23-16-22-4)15-24(21,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,15-16H2,1-4H3/t17-/m1/s1
4.3 InChlKey
UEUUZAHLJDYELG-QGZVFWFLSA-N
4.4 Canonical SMILES
CC(CP(=O)(C1=CC=CC=C1)C2=CC=CC=C2)C(C)(C)OCOC
4.5 lsomeric SMILES
C[C@H](CP(=O)(C1=CC=CC=C1)C2=CC=CC=C2)C(C)(C)OCOC
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
