3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
0.0025 0.0003 -0.2635 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.9718 1.0966 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4343 0.2899 0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 -1.3844 0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 0.0002 -1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3206 1.1648 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1725 1.4295 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 -2.5937 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0855 1.3033 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 3.7473 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 -5.0516 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 0.2425 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6947 2.4442 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 -2.6874 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 2.1564 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3943 1.5645 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 -3.7191 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3504 0.3119 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 3.6061 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 -3.9197 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 2.2256 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 2.7265 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2899 -4.9515 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5632 1.3773 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4759 4.9895 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 -6.3689 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -0.5463 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 2.3812 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 -1.8367 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 2.8772 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7670 0.7716 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2130 -3.6452 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8440 -0.4134 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0680 4.3941 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7767 -3.9850 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0004 3.0016 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 2.8239 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1011 -5.8259 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9209 2.4091 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8561 1.0170 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0673 0.7686 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1527 4.8754 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8294 5.8556 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0705 5.2127 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 -7.1940 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5443 -6.4421 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -6.5026 0.4859 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 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
6 12 2 0 0 0 0
6 15 1 0 0 0 0
7 13 2 0 0 0 0
7 16 1 0 0 0 0
8 14 2 0 0 0 0
8 17 1 0 0 0 0
9 18 2 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
10 19 2 0 0 0 0
10 22 1 0 0 0 0
10 25 1 0 0 0 0
11 20 2 0 0 0 0
11 23 1 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
14 20 1 0 0 0 0
14 29 1 0 0 0 0
15 21 2 0 0 0 0
15 30 1 0 0 0 0
16 22 2 0 0 0 0
16 31 1 0 0 0 0
17 23 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tris(4-methylphenyl) phosphate
4.2 InChl
InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
4.3 InChlKey
BOSMZFBHAYFUBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)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
