3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.3738 -4.9997 -0.8249 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.5117 -0.2043 -1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5252 -1.3614 0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8024 0.3122 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4796 0.3480 -0.8136 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9363 2.4477 -1.4801 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.8420 0.6934 -0.1581 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4858 1.4234 -0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3321 1.0195 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8397 1.1600 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 -0.7607 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 1.8185 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -0.8826 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 0.5314 -0.7664 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6657 2.5233 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 0.7109 2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 0.2420 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 3.0090 -2.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 -1.8746 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 0.0661 0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4279 -2.1444 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -3.1398 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8246 0.6415 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 -3.2741 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6820 -0.5908 2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 2.1750 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 0.1105 2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 1.9978 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 1.8818 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 0.3305 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 1.0681 -2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 2.5500 -2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 1.5849 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8054 2.8141 2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 2.8004 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 3.1725 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3178 1.3390 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5196 0.9307 3.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8691 -0.3325 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 0.3951 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 3.4910 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 2.2579 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2601 3.7874 -2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3406 -1.7965 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 0.3359 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4368 -2.2913 -1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 -4.0168 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0373 0.0330 -2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6350 -1.0742 2.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 -0.8350 3.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2639 -1.6042 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6747 2.6214 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9557 2.5286 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 2.5791 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 -0.9748 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5987 0.3416 3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 0.5383 2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6559 0.6850 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 48 1 0 0 0 0
3 20 1 0 0 0 0
3 51 1 0 0 0 0
4 23 1 0 0 0 0
4 58 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 21 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 25 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]-3-methylbutane-1,2,3-triol
4.2 InChl
InChI=1S/C21H31BrN2O3/c1-7-19(2,3)21-10-11-23(6)18(21)24(17(26)16(25)20(4,5)27)15-12-13(22)8-9-14(15)21/h7-9,12,16-18,25-27H,1,10-11H2,2-6H3/t16?,17?,18-,21-/m1/s1
4.3 InChlKey
PLFYNXPPDAGGER-YMPMHWPESA-N
4.4 Canonical SMILES
CC(C)(C=C)[C@@]12CCN([C@@H]1N(C3=C2C=CC(=C3)Br)C(C(C(C)(C)O)O)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
