3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
-1.7470 -0.9538 1.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2507 0.4759 0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8265 2.2981 1.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 -1.7898 1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 0.0877 -0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 1.5025 1.0824 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 0.1693 0.6191 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 2.6623 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 0.6966 -0.6103 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 -0.5398 0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6767 0.6672 -0.0314 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3305 -0.2799 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4932 -1.5964 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8208 -1.1959 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 0.4038 0.8143 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0597 0.7050 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4038 1.6760 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0731 -2.8584 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7648 -2.0345 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 1.8794 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 0.9758 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 -3.7081 -1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -3.3025 -1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 2.2537 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 -1.0115 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1163 2.4971 1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8472 -1.3210 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4956 -0.4632 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5876 3.0227 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4893 -2.4633 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8045 -0.7624 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8810 2.6432 -2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9700 4.3132 -2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7934 -2.7489 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4507 -1.8998 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 1.2774 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 -1.2411 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 0.2735 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2657 0.0152 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 2.0729 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6540 -1.1949 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0632 -3.2046 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7935 -1.7271 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 -4.7053 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0426 -3.9899 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 3.6184 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6224 3.1809 2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2004 2.5115 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 -3.1393 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3312 -0.1068 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 2.7102 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 3.3600 -3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 1.6770 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 4.4378 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8906 4.3811 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 5.1584 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 -3.6340 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4668 -2.1220 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 41 1 0 0 0 0
2 16 2 0 0 0 0
3 20 2 0 0 0 0
4 25 2 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 40 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
8 46 1 0 0 0 0
9 21 2 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
17 26 2 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 29 2 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
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 49 1 0 0 0 0
31 35 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 35 2 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[[(3aR,4S)-4-hydroxy-2-methylidene-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
4.2 InChl
InChI=1S/C26H23N5O4/c1-13(2)20-21-28-17-10-6-4-8-15(17)24(34)30(21)19(22(32)29-20)12-26(35)16-9-5-7-11-18(16)31-23(33)14(3)27-25(26)31/h4-11,19,25,27,35H,3,12H2,1-2H3,(H,29,32)/t19-,25-,26+/m1/s1
4.3 InChlKey
CASGJLMWUHYXRZ-BAEUJYSMSA-N
4.4 Canonical SMILES
CC(=C1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@]4([C@@H]5NC(=C)C(=O)N5C6=CC=CC=C64)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
