3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
0.0413 3.1670 -2.5452 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.7386 5.0743 2.5212 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 -2.0509 -2.6493 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 -3.3438 2.8906 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.6852 1.6624 -0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 0.8379 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 5.2582 -0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6996 -3.1105 0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8370 -2.3122 0.7545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0900 0.8494 0.0677 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.2115 0.3881 -0.6845 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1012 -2.6116 -0.7941 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4604 1.4681 0.4039 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6486 0.0986 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 1.5284 -0.5978 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6833 0.4038 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 2.5788 1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6178 -0.4517 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 -1.0872 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5673 0.6466 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0208 0.0544 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2322 2.3385 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 2.9439 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7464 3.7307 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 3.9584 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1741 -1.6218 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9208 -1.8968 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 -2.1435 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 -1.5997 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 -4.0386 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 -4.8310 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 -2.6198 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0562 -2.0998 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3910 -2.6435 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8735 -4.4898 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6996 5.9646 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7475 -0.5109 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 0.1420 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 1.0173 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0547 1.0079 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3715 0.6027 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9599 2.4377 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 -1.3115 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1759 -1.6941 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5230 1.1677 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7234 -0.4161 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8206 1.0753 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6028 0.0745 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1296 -0.9685 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0032 0.5377 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2784 2.6320 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9165 2.4783 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5887 2.9065 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 1.2415 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3750 -2.1201 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -2.1556 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 -1.1884 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 -4.3292 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9143 -4.2495 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4948 -5.9025 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6955 -4.6205 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 -4.7166 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3102 -5.1054 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 6.0136 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 5.5306 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3526 6.9902 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 33 1 0 0 0 0
4 34 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 54 1 0 0 0 0
7 25 1 0 0 0 0
7 36 1 0 0 0 0
8 32 1 0 0 0 0
8 35 1 0 0 0 0
9 27 2 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 18 2 0 0 0 0
12 27 1 0 0 0 0
12 30 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 24 2 0 0 0 0
17 42 1 0 0 0 0
18 27 1 0 0 0 0
19 26 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 34 1 0 0 0 0
28 56 1 0 0 0 0
29 33 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 35 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
M CHG 1 10 1
4. 国际命名与标识
4.1 IUPAC Name
2-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]ethyl-trimethylazanium
4.2 InChl
InChI=1S/C24H29Br4N3O5/c1-31(2,3)8-6-14-10-15(25)20(16(26)11-14)35-9-5-7-29-23(33)18-13-24(36-30-18)12-17(27)21(34-4)19(28)22(24)32/h10-12,22,32H,5-9,13H2,1-4H3/p+1/t22-,24+/m1/s1
4.3 InChlKey
VEDYDCILGPEVAY-VWNXMTODSA-O
4.4 Canonical SMILES
C[N+](C)(C)CCC1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NO[C@]3(C2)C=C(C(=C([C@H]3O)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
