3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
110112 0 0 0 0 0 0 0999 V2000
0.0641 -0.0820 -0.7837 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 -1.4142 -0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 0.0513 -0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8004 1.1063 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0910 -0.0733 -2.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 -2.8687 1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9388 0.5570 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 2.9608 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 -3.2736 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7571 -3.5980 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 6.6133 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4882 -2.5839 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7494 -0.6209 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3680 3.3857 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4252 -2.7853 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6373 -2.6300 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0570 5.1141 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7881 -3.0415 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 -1.5254 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1102 4.7460 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8311 -1.8721 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5454 -0.8251 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 2.4387 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4986 -3.6998 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4325 -1.5490 2.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 -3.6788 2.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 0.5450 2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3669 0.5647 1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7758 1.9539 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6104 2.1108 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 2.0858 2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 4.1941 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 -2.0715 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 -2.8302 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7554 4.2125 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8779 -4.2435 -2.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7901 -2.0903 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4576 -4.0606 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0630 -3.2718 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 -3.6822 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3434 -5.0335 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1209 6.9787 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6524 6.9380 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 7.5361 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 -1.6140 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3805 -1.9258 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4977 2.8523 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3213 -3.5965 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 -1.3925 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 5.4947 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 -3.1727 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6783 -4.6465 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1039 -3.9341 2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6403 -0.9905 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0686 -1.7599 3.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 -0.8983 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0119 -4.6648 2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6728 -3.1295 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 -3.8683 3.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 -0.4157 3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 1.3282 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 0.7159 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4845 1.4290 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 -0.3171 2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1546 0.6588 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 2.1283 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4329 2.0326 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 2.7689 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2318 1.1466 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4530 1.9013 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 2.6467 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 2.6291 3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 1.8286 3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5578 1.1529 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0824 3.8625 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6097 4.8040 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 4.8211 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2344 -1.8603 -2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 -3.6822 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 4.5108 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8937 -4.6258 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5739 -3.7511 -3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 -5.1029 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5102 -1.5414 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8174 -2.4453 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7923 -1.3760 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4762 -4.3843 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8873 -4.9655 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5325 -3.4402 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4872 -2.3054 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 -3.2616 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8359 -4.0277 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0371 -4.3718 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3837 -4.0373 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5052 -2.6980 -2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0307 -5.0366 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5098 -5.4244 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1748 -5.7400 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 8.0526 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 6.4573 -2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 6.7260 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4266 6.4157 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8649 8.0104 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7744 6.6554 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 7.4095 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6973 7.3793 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 8.5905 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 -1.0775 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 -2.1285 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1486 2.1581 -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
1 5 2 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 17 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 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 20 1 0 0 0 0
14 23 2 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 45 2 0 0 0 0
33 78 1 0 0 0 0
34 46 2 0 0 0 0
34 79 1 0 0 0 0
35 47 2 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
40 93 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
41 96 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
42 99 1 0 0 0 0
42100 1 0 0 0 0
42101 1 0 0 0 0
43102 1 0 0 0 0
43103 1 0 0 0 0
43104 1 0 0 0 0
44105 1 0 0 0 0
44106 1 0 0 0 0
44107 1 0 0 0 0
45108 1 0 0 0 0
46109 1 0 0 0 0
47110 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tris(2,4-ditert-butylphenyl) phosphate
4.2 InChl
InChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3
4.3 InChlKey
AZSKHRTUXHLAHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=C(C=C1)OP(=O)(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
