3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
7.0420 0.2488 -0.5747 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 -0.4987 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0634 1.8907 -2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 -2.7273 1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 -1.3007 0.4963 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3528 0.5130 0.9060 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 0.9900 0.9384 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9996 0.1679 -0.5735 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 2.1361 -0.6039 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 2.5934 0.1649 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -3.3599 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6191 3.2838 1.2584 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 2.0195 2.4644 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7688 -0.2809 -0.8763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0089 -1.8129 -0.7105 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1284 0.3482 -0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5439 -0.0104 -0.0861 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5273 -2.0621 -0.7763 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1211 -0.6764 -1.0932 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2529 -2.1808 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6728 0.6667 -0.9216 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3152 1.8194 -0.9912 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1418 -2.7902 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 -1.7114 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9058 2.1793 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 -0.8863 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8216 1.7645 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1870 0.6933 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5955 -1.0048 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -0.0117 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 -0.0973 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5232 -2.3220 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 -2.6940 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 -0.5724 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7968 -1.9386 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 -3.2331 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 0.5045 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3398 2.2650 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2721 -0.2329 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2169 0.8709 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4977 -3.6196 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 -2.1304 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9892 -1.2068 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 2.8294 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8055 -3.8847 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3107 -4.0317 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2133 1.5261 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 -1.7456 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 4.2020 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 3.2203 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 2.9262 2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 1.3124 3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 19 1 0 0 0 0
2 43 1 0 0 0 0
3 22 1 0 0 0 0
3 44 1 0 0 0 0
4 24 2 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
6 39 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
7 40 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
9 21 1 0 0 0 0
9 25 2 0 0 0 0
10 22 1 0 0 0 0
10 27 2 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 25 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 27 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
26 29 2 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1'R,4R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-4,16'-dihydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one
4.2 InChl
InChI=1S/C17H22BrN9O3/c18-5-1-8-11(29)27-4-7-6(2-19)10(28)16(13(30)23-15(21)24-16)9(7)17(27)12(26(8)3-5)22-14(20)25-17/h1,3,6-7,9-10,12-13,28,30H,2,4,19H2,(H3,20,22,25)(H3,21,23,24)/t6-,7+,9+,10-,12+,13-,16?,17-/m1/s1
4.3 InChlKey
NMXBFBHZKOLVPS-MMDALIFUSA-N
4.4 Canonical SMILES
C1[C@H]2[C@H]([C@H](C3([C@H]2[C@@]45N1C(=O)C6=CC(=CN6[C@@H]4N=C(N5)N)Br)[C@H](N=C(N3)N)O)O)CN
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
