3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
0.3216 0.0298 1.2390 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7662 -1.1604 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 1.1838 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6535 -0.5370 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 0.4906 2.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 -2.7930 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7048 2.8795 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9088 -0.4004 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0572 -1.6875 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4164 1.8315 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 0.3302 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4176 -2.2576 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 -3.4334 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 2.2383 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9808 3.6496 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 -0.8562 -1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1454 0.4924 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 -3.5621 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 3.5856 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1585 -1.3000 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1354 -2.0936 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4137 -0.8848 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 2.3109 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2186 1.0866 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0845 0.6551 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 1.2157 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1642 -3.0554 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8353 -1.4607 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 -1.8535 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 -4.2465 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -3.8541 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 -2.7019 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 2.9961 -2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6231 1.4972 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 1.7359 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 4.4225 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 4.1442 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8498 2.9836 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 -1.3752 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2042 -0.0043 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 -1.5486 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9774 -0.0351 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4716 0.7910 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9448 1.4019 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 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
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tris(2-methylpropyl) phosphate
4.2 InChl
InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3
4.3 InChlKey
HRKAMJBPFPHCSD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)COP(=O)(OCC(C)C)OCC(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
