3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
2.9542 -2.1154 -1.2424 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2881 2.8801 0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 4.0450 -0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 -0.4615 -0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 1.1154 -0.2807 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5892 -0.4729 0.8686 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1002 0.6292 0.8398 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5537 1.0784 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4812 -0.9206 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3242 -0.2144 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 -0.3113 -0.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9798 -1.0581 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 1.6752 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 -0.6802 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 -0.3320 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 -1.1598 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 0.8959 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6015 0.7854 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 -2.5395 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 2.1007 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5305 1.8236 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1422 3.1477 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 3.0091 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8094 -3.6346 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0435 -4.1717 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5529 -5.2577 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 -3.6996 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3023 3.8436 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 0.2398 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 1.5223 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7912 1.8160 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7489 -0.6007 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5421 -2.0112 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3520 -0.0406 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3556 -0.8144 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -0.5480 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 -1.7559 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5711 -0.1862 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 1.7558 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2995 -0.8279 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1417 -2.7125 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 -2.6636 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 2.2252 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 1.6554 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 4.0751 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 -4.0119 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4326 -4.9124 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7960 -5.5601 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8287 -6.1430 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -4.5609 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 -3.0393 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8610 -3.1709 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8923 4.7654 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0202 3.6861 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9423 3.0418 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8aS)-3-[[6-methoxy-2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
4.2 InChl
InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/t19-,20-/m0/s1
4.3 InChlKey
XNRPVPHNDQHWLJ-PMACEKPBSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(N1)C=C(C=C2)OC)CC3C(=O)N4CCCC4C(=O)N3)C
4.5 lsomeric SMILES
CC(=CCC1=C(C2=C(N1)C=C(C=C2)OC)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C
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
