3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.0050 -0.0051 -0.2980 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4140 -0.3756 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 -1.0410 0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 1.4049 0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 -0.0051 -1.8012 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 -1.5466 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3932 -1.0294 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 2.5752 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5593 -2.5423 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 -0.0718 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 2.6090 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 -1.7503 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 -1.9762 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 3.7345 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2497 -3.7420 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3690 -0.0608 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 3.8022 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 -2.9498 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 -1.9654 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5788 4.9276 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -3.9456 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1610 -1.0076 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 4.9615 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 -2.4310 -1.1204 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4119 0.6844 -1.1228 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7951 1.7349 -1.1236 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7207 -0.9780 1.5147 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7294 -2.7247 1.5167 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9983 3.7139 1.5166 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8392 -4.5180 -1.4102 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8304 0.6849 -1.4136 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0044 3.8291 -1.4144 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9436 -3.1085 1.2049 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1858 -2.7027 1.2059 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2487 5.8303 1.2054 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0052 -4.8797 -0.2569 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2385 -0.9992 -0.2586 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2500 5.8906 -0.2596 H 1 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 9 2 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 18 2 0 0 0 0
12 27 1 0 0 0 0
13 19 2 0 0 0 0
13 28 1 0 0 0 0
14 20 2 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 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
20 23 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
M ISO 8 24 2 25 2 26 2 27 2 28 2 29 2 30 2 31 2
M ISO 7 32 2 33 2 34 2 35 2 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
tris(2,3,4,5,6-pentadeuteriophenyl) phosphate
4.2 InChl
InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D
4.3 InChlKey
XZZNDPSIHUTMOC-KLHTYYPYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])OP(=O)(OC2=C(C(=C(C(=C2[2H])[2H])[2H])[2H])[2H])OC3=C(C(=C(C(=C3[2H])[2H])[2H])[2H])[2H])[2H])[2H]
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
