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
4.9977 -2.5589 -3.6447 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9685 -2.5927 3.6454 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0558 -3.6897 1.5257 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.0452 -3.7123 -1.5236 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0332 -1.8685 -0.0695 P 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 -0.8968 -0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0272 -0.8939 0.7686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8316 -2.5956 1.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7211 -2.8195 -1.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7001 1.2602 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7120 1.2622 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 2.2868 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2531 2.2889 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 0.1912 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5531 0.1922 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 0.1734 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9049 0.1664 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6162 2.2561 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6369 2.2547 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 1.2118 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 1.2058 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 3.3416 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 3.3471 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 -0.9126 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7616 -0.9263 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1727 3.2653 2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2002 3.2647 -2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 4.3338 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 4.3399 -2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3870 4.2994 2.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 4.3024 -2.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 -1.6883 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4145 -1.7029 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 -1.1820 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 -1.2016 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7757 -2.2272 -1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7571 -2.2537 1.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2490 -2.7334 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2388 -2.7548 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4290 -3.0028 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 -3.0302 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 1.2081 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5056 1.1993 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 3.4047 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 3.4122 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2316 3.2505 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2603 3.2479 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 5.1296 2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 5.1388 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8324 5.0691 3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8703 5.0727 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 -1.4883 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 -1.4982 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4433 -0.5752 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4333 -0.5945 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 -3.3702 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0790 -3.8178 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0531 -3.8506 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 37 1 0 0 0 0
3 38 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 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-dichlorophenyl)-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/C32H17Cl4O4P/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
WZHNELWEKJNMMA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC(=CC(=C6)Cl)Cl)OP(=O)(O3)O)C7=CC(=CC(=C7)Cl)Cl
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
