3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 0 0 0 0 0 0999 V2000
-0.0333 1.8769 0.0694 P 0 0 0 0 0 0 0 0 0 0 0 0
1.0481 0.9053 0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0268 0.9022 -0.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 2.6039 -1.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7215 2.8280 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 -1.2519 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 -1.2538 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 -0.1828 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5531 -0.1837 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 -2.2784 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 -2.2805 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8966 -0.1650 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 -0.1580 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -2.2479 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 -2.2462 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 -1.2034 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4453 -1.1972 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 0.9209 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7615 0.9347 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 -3.3332 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4884 -3.3386 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 -3.2571 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 -3.2561 2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4164 1.6969 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4150 1.7116 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9416 1.1902 1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9319 1.2097 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 -4.3256 -2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0634 -4.3313 2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3884 -4.2912 -2.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 -4.2937 2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2494 2.7417 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2390 2.7635 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7746 2.2353 1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7559 2.2617 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4284 3.0110 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4094 3.0384 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9475 3.5716 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9368 3.5944 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 2.5226 3.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9381 2.5552 -3.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4896 -1.1998 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 -1.1907 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6061 -3.3964 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5828 -3.4038 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2328 -3.2423 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2615 -3.2392 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2753 1.5002 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2806 1.5103 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4445 0.5836 2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4344 0.6027 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 -5.1214 -2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 -5.1303 2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8341 -5.0610 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8720 -5.0640 3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0778 3.8258 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0517 3.8585 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4474 3.3785 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3074 4.4040 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8861 3.9783 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 2.9759 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 4.4218 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8711 4.0081 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1981 2.9976 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7897 1.9209 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 3.5809 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 2.2958 3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0293 2.3236 -3.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7642 1.9607 -3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1565 3.6156 -3.5910 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 8 1 0 0 0 0
3 9 1 0 0 0 0
4 58 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 20 2 0 0 0 0
11 15 1 0 0 0 0
11 21 2 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 22 2 0 0 0 0
15 17 1 0 0 0 0
15 23 2 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 24 2 0 0 0 0
18 26 1 0 0 0 0
19 25 2 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
20 44 1 0 0 0 0
21 29 1 0 0 0 0
21 45 1 0 0 0 0
22 30 1 0 0 0 0
22 46 1 0 0 0 0
23 31 1 0 0 0 0
23 47 1 0 0 0 0
24 32 1 0 0 0 0
24 48 1 0 0 0 0
25 33 1 0 0 0 0
25 49 1 0 0 0 0
26 34 2 0 0 0 0
26 50 1 0 0 0 0
27 35 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 36 2 0 0 0 0
32 38 1 0 0 0 0
33 37 2 0 0 0 0
33 39 1 0 0 0 0
34 36 1 0 0 0 0
34 40 1 0 0 0 0
35 37 1 0 0 0 0
35 41 1 0 0 0 0
36 56 1 0 0 0 0
37 57 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
39 62 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10,16-bis(3,5-dimethylphenyl)-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/C36H29O4P/c1-21-13-22(2)16-27(15-21)31-19-25-9-5-7-11-29(25)33-34-30-12-8-6-10-26(30)20-32(28-17-23(3)14-24(4)18-28)36(34)40-41(37,38)39-35(31)33/h5-20H,1-4H3,(H,37,38)
4.3 InChlKey
RHMYOMFPZOCLLW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=CC(=CC(=C7)C)C)O)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
