3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
109111 0 0 0 0 0 0 0999 V2000
0.3485 -0.3501 -0.7529 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 0.6542 0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 -1.7501 -0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 -0.3348 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4043 2.0857 1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5578 -3.4838 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 0.9301 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4826 6.1730 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 -3.2499 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8950 -1.8182 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 2.7209 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 -2.9649 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9902 -0.0973 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2521 4.6818 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2700 -2.8574 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5048 -1.4233 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9057 4.0734 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 -3.3329 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2906 -0.4657 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 1.9765 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6163 -2.1213 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 -0.6865 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3453 0.8920 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3922 1.5121 2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 3.1155 2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0811 -2.3176 2.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 -4.4032 2.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -4.3370 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0094 2.2142 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9559 0.3495 2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1386 1.4389 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 6.3373 -2.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1420 6.9340 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 6.8596 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3132 -4.1980 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 -4.0028 -2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6221 -2.0003 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1867 -1.5258 -2.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1323 -3.3419 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0317 -1.0917 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 3.9373 -1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -2.0138 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 -2.0126 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 2.5847 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2926 -1.6457 -1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1180 -1.6442 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 4.6701 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1181 -3.9843 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1467 -0.0242 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7968 0.0430 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0785 1.2010 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8947 0.5289 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 2.2902 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 0.6796 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9127 1.1467 3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1096 3.5066 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 3.9448 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8120 2.6351 3.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7125 -2.7041 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 -1.7316 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 -1.6360 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9558 -4.7664 3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3672 -3.8683 2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 -5.2988 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 -3.7594 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5234 -5.1793 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1469 -4.7440 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 2.0077 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9927 2.9704 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 2.6588 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 1.0588 3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 0.1260 2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4117 -0.5760 3.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9655 2.1825 2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 0.6371 2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7477 1.9426 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2715 7.3906 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 5.9752 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0046 5.7828 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 8.0074 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 6.8123 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5841 6.5848 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5900 7.9190 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 6.4078 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1003 6.8294 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3548 -4.4392 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 -5.1503 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3218 -3.7318 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8844 -4.3172 -2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5621 -3.3754 -3.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2159 -4.8989 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6693 -2.2894 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5564 -1.4329 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3576 -1.3206 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2172 -1.7893 -2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5267 -2.0960 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0426 -0.4624 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1624 -3.6278 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9477 -3.6057 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4716 -3.9603 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9661 -1.2932 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0206 -1.4359 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0054 -0.0072 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 4.3870 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1209 -1.6331 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5568 -2.7645 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5058 2.0629 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8219 -1.0082 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 -2.1482 -1.5809 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
2 20 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 17 1 0 0 0 0
11 20 2 0 0 0 0
12 18 1 0 0 0 0
12 21 2 0 0 0 0
13 19 1 0 0 0 0
13 22 2 0 0 0 0
14 17 2 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
37 92 1 0 0 0 0
37 93 1 0 0 0 0
37 94 1 0 0 0 0
38 95 1 0 0 0 0
38 96 1 0 0 0 0
38 97 1 0 0 0 0
39 98 1 0 0 0 0
39 99 1 0 0 0 0
39100 1 0 0 0 0
40101 1 0 0 0 0
40102 1 0 0 0 0
40103 1 0 0 0 0
41 44 2 0 0 0 0
41104 1 0 0 0 0
42 45 2 0 0 0 0
42105 1 0 0 0 0
43 46 2 0 0 0 0
43106 1 0 0 0 0
44107 1 0 0 0 0
45108 1 0 0 0 0
46109 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tris(2,4-ditert-butylphenyl) phosphite
4.2 InChl
InChI=1S/C42H63O3P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3
4.3 InChlKey
JKIJEFPNVSHHEI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=C(C=C1)OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(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
