3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
2.3438 -2.4595 -1.9494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 -3.8295 -0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 1.6034 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6587 -1.9971 2.9367 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 -3.5064 -1.4455 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 -0.7733 -0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 0.0752 1.7153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2411 -0.6715 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3219 0.2556 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7809 1.2955 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6933 2.2667 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 0.0012 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5826 2.2282 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 1.2341 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2466 -0.8555 2.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 -1.3195 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4002 3.5758 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 -1.7241 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 1.5961 -1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 -2.4720 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 -0.9552 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2788 3.9104 -1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 2.9365 -2.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8373 -3.1445 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 -0.3180 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 -0.0256 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0174 0.2748 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 -1.2841 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0722 0.4032 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6260 1.0405 2.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6549 1.1617 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9448 1.4766 2.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5580 0.4388 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 -1.4181 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8441 -1.2091 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3660 0.9661 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4725 1.8175 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 2.9912 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 2.8085 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8923 -0.3129 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 -1.2167 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 4.3413 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 0.8523 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0912 -1.6752 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3992 -2.5712 3.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 4.9471 -2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 3.2186 -2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5177 -4.4295 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 -0.2797 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 -0.5733 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 -1.3898 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 -2.2432 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6370 0.1608 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 1.2932 3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6786 1.5099 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4193 2.0675 3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 24 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 15 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
5 48 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 19 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
21 25 2 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 30 2 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 32 2 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione
4.2 InChl
InChI=1S/C26H24N4O2/c1-29-18-8-4-2-6-16(18)13-20(29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-19(17)30-11-10-15(14-27)12-21(22)30/h2-9,13,15H,10-12,14,27H2,1H3,(H,28,31,32)
4.3 InChlKey
IYXUSRHFOXBEAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C=C1C3=C(C(=O)NC3=O)C4=C5CC(CCN5C6=CC=CC=C64)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
