3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 75 0 0 0 0 0 0 0999 V2000
3.3085 0.3498 -0.5393 P 0 0 0 0 0 0 0 0 0 0 0 0
1.3025 -0.0055 1.6314 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.8507 -0.3191 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 1.0512 -2.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7481 -1.1721 -0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 1.2502 2.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 -1.2219 2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3162 0.9915 0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 -0.1854 2.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3522 -2.6912 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 2.2984 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 -1.3295 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 1.0706 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 -0.1935 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3742 -1.2012 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5616 1.1988 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7852 0.0628 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0263 -3.0979 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4689 -2.8266 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2863 -3.7940 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8627 3.5838 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9168 2.5307 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4027 2.2678 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6445 0.1969 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5993 0.1893 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1428 2.4546 -2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0829 -1.4163 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4438 2.5192 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -2.5548 1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 2.8680 -3.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2445 -2.8911 -1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 3.5201 3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 -3.5036 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 -2.0419 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 2.1499 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3873 -4.1326 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3080 -3.0153 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8827 -2.4654 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8109 -3.8656 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3547 -2.2218 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 -2.5294 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7536 -4.7874 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8325 -3.6883 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 -3.8203 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 3.7251 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0711 3.5941 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 4.4769 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 1.8050 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5241 2.5476 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 3.5056 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 3.2402 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1869 1.5291 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 2.0942 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9022 0.2977 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3359 0.5024 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 2.9538 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 2.7328 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7668 -1.1210 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 -0.8213 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 2.4484 2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 2.8291 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7346 -2.6874 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 -2.7495 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1480 2.5813 -4.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 2.3612 -4.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0623 3.9488 -3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0082 -3.4929 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 -3.2010 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2665 -3.1156 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 3.2083 4.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 3.5851 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 4.5128 3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 -3.3035 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 -3.3673 3.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6657 -4.5435 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 8 2 0 0 0 0
1 25 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 9 2 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 55 1 0 0 0 0
4 26 1 0 0 0 0
5 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 24 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 2 0 0 0 0
24 54 1 0 0 0 0
26 30 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 31 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 32 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 33 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol
4.2 InChl
InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
4.3 InChlKey
YQLJDECYQDRSBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
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
