3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
2.4540 -4.2848 2.2500 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 -2.9312 -1.8575 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.6876 4.5427 -1.8786 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 1.9556 2.6456 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 -1.4382 -0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 -1.5427 -1.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5424 -0.8850 1.6337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6090 4.0128 0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 -3.4649 0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5822 2.2387 1.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8065 -1.8546 -0.2980 N 0 3 0 0 0 0 0 0 0 0 0 0
5.1238 -0.0414 -0.8864 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2815 2.5669 -0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 -0.9697 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5021 -1.6977 -0.6817 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8554 0.2857 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 -0.5802 0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0447 -1.1386 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1076 -2.2728 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5790 -3.1274 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4585 -3.1376 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1473 0.4108 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 1.2693 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 -3.4687 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 1.8428 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 1.1855 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7186 2.2732 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9488 -3.1859 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -1.9374 -2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 3.9835 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7653 4.2799 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6444 -2.6217 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6392 3.1094 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6707 3.1931 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 2.1055 1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5176 3.6710 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5245 -2.3463 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7508 -1.5319 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 -0.7114 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7558 0.8231 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0214 0.0300 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 -0.2068 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3889 -0.3795 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8378 -1.8826 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7843 -0.6988 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8646 -3.0632 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5071 -1.4235 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 -2.6505 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4735 -3.7541 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 -3.6515 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3891 -2.8299 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 -3.8475 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 -3.2992 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7189 0.3985 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5241 2.3324 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 -1.2770 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 -1.5978 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8914 4.4511 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 4.3955 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8806 2.0890 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 5.3654 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8733 3.9089 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 2.5819 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3754 4.0744 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 -2.0610 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 -1.4845 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4028 -2.6121 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 32 1 0 0 0 0
3 34 1 0 0 0 0
4 35 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 15 1 0 0 0 0
6 29 1 0 0 0 0
7 17 1 0 0 0 0
7 56 1 0 0 0 0
8 33 1 0 0 0 0
8 36 1 0 0 0 0
9 28 1 0 0 0 0
9 37 1 0 0 0 0
10 25 2 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 22 2 0 0 0 0
13 25 1 0 0 0 0
13 30 1 0 0 0 0
13 60 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 23 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
26 35 1 0 0 0 0
26 54 1 0 0 0 0
27 34 2 0 0 0 0
27 55 1 0 0 0 0
28 32 1 0 0 0 0
29 32 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 36 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
M CHG 1 11 1
4. 国际命名与标识
4.1 IUPAC Name
2-[3,5-dibromo-4-[3-[[(4S,5S)-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]ethyl-trimethylazanium
4.2 InChl
InChI=1S/C24H29Br4N3O6/c1-31(2,3)8-6-14-10-15(25)21(16(26)11-14)35-9-5-7-29-23(33)19-22(32)24(37-30-19)12-17(27)20(34-4)18(28)13-36-24/h10-11,13,22,32H,5-9,12H2,1-4H3/p+1/t22-,24-/m0/s1
4.3 InChlKey
YXBDTPKQOMPRIE-UPVQGACJSA-O
4.4 Canonical SMILES
C[N+](C)(C)CCC1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NO[C@]3([C@H]2O)CC(=C(C(=CO3)Br)OC)Br)Br
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
