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
-0.0058 -0.0044 -0.1092 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -0.0785 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 -1.2284 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 1.2984 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 -0.0043 -1.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3559 -1.0881 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -1.4936 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 2.5843 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 -3.2057 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2601 -0.9450 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3074 4.1501 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 -2.1709 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9026 -0.6747 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8626 2.8394 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5893 -1.0402 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 -2.5799 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 3.6260 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1949 -3.1577 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 -2.0329 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 5.1987 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5088 -2.0750 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 -2.8502 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 4.9368 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6258 -4.3636 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0885 -0.0708 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 4.4303 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0934 -2.2419 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 0.1788 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 2.0502 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8392 -0.1991 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1113 -3.2192 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 3.4263 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9212 -3.9562 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8989 -2.2558 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 6.2247 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4692 -2.0373 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 -3.6975 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 5.7532 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 -4.6546 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8002 -4.1032 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 -5.2417 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9518 -0.3546 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1533 -0.1497 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8088 0.9813 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9429 5.3918 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2499 3.6619 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 4.4541 -2.5087 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 1 0 0 0 0
6 15 2 0 0 0 0
7 13 1 0 0 0 0
7 16 2 0 0 0 0
8 14 1 0 0 0 0
8 17 2 0 0 0 0
9 12 2 0 0 0 0
9 18 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
10 25 1 0 0 0 0
11 14 2 0 0 0 0
11 20 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 21 1 0 0 0 0
15 30 1 0 0 0 0
16 22 1 0 0 0 0
16 31 1 0 0 0 0
17 23 1 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 23 2 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(3-methylphenyl) phosphate
4.2 InChl
InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3
4.3 InChlKey
RMLPZKRPSQVRAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=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
