3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 64 0 0 0 0 0 0 0999 V2000
-0.0332 -1.8832 -0.0693 P 0 0 0 0 0 0 0 0 0 0 0 0
4.9501 -2.4960 -3.2779 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9231 -2.5279 3.2790 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 -3.4910 1.2581 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8694 -3.5137 -1.2556 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0479 -0.9116 -0.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -0.9085 0.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 -2.6102 1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7218 -2.8343 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 1.2456 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 1.2475 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2354 2.2722 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 2.2741 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 0.1765 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 0.1775 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 0.1588 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 0.1517 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6173 2.2416 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 2.2399 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 1.1972 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 1.1910 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 3.3270 1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4889 3.3323 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7626 -0.9273 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7614 -0.9410 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1745 3.2509 2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 3.2498 -2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 4.3193 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 4.3250 -2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 4.2849 2.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4217 4.2874 -2.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 -1.7031 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4152 -1.7180 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -1.1949 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9331 -1.2145 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7775 -2.2386 -1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7587 -2.2650 1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2513 -2.7467 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2408 -2.7683 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4316 -3.0144 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4127 -3.0418 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4900 1.1936 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 1.1844 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6056 3.3902 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 3.3974 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 3.2361 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 3.2330 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 5.1152 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4467 5.1239 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8350 5.0547 3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8729 5.0578 -3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 -1.5158 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2903 -1.5263 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 -0.5976 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 -0.6167 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4479 -3.3848 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0813 -3.8269 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0555 -3.8595 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
2 36 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 0 0 0 0
5 39 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
8 56 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 18 1 0 0 0 0
12 22 2 0 0 0 0
13 19 1 0 0 0 0
13 23 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 20 2 0 0 0 0
16 24 1 0 0 0 0
17 21 2 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 26 2 0 0 0 0
19 21 1 0 0 0 0
19 27 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 28 1 0 0 0 0
22 44 1 0 0 0 0
23 29 1 0 0 0 0
23 45 1 0 0 0 0
24 32 2 0 0 0 0
24 34 1 0 0 0 0
25 33 2 0 0 0 0
25 35 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 31 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
32 38 1 0 0 0 0
32 52 1 0 0 0 0
33 39 1 0 0 0 0
33 53 1 0 0 0 0
34 36 2 0 0 0 0
34 54 1 0 0 0 0
35 37 2 0 0 0 0
35 55 1 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
38 40 2 0 0 0 0
39 41 2 0 0 0 0
40 57 1 0 0 0 0
41 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10,16-bis(3,5-difluorophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
4.2 InChl
InChI=1S/C32H17F4O4P/c33-21-9-19(10-22(34)15-21)27-13-17-5-1-3-7-25(17)29-30-26-8-4-2-6-18(26)14-28(20-11-23(35)16-24(36)12-20)32(30)40-41(37,38)39-31(27)29/h1-16H,(H,37,38)
4.3 InChlKey
FMGXESOBLCQWCH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC(=CC(=C6)F)F)OP(=O)(O3)O)C7=CC(=CC(=C7)F)F
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
