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
-1.6196 1.4550 0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 -3.1612 0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5099 -2.2345 0.6911 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2985 1.9418 -0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 3.7993 -1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -1.4591 -0.1827 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 -2.7916 -0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 0.1162 0.7747 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0966 0.2161 -1.5907 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 -0.8691 0.9342 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0759 -0.3360 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 0.3140 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2711 -2.1970 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9218 1.0240 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7907 -1.0303 2.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1613 -2.2564 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9045 -1.0997 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4438 0.2233 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3173 -0.9366 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9732 1.8123 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 -3.2694 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3951 -0.1563 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2245 1.2055 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3018 -0.6270 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 -4.7157 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 3.2190 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7532 -0.7747 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 -0.5777 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6926 4.0204 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7172 0.9164 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 -1.3954 -2.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4536 0.9669 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1159 1.7083 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5616 1.8074 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2262 2.5459 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9522 2.5957 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 -1.3135 2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4927 -1.8134 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 -0.1045 2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 1.0794 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 -4.9189 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 -5.2773 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 -5.1036 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1289 -0.6780 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7595 -1.8446 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4527 -0.2980 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 -2.6108 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1147 1.4198 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 3.9547 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5692 3.6812 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0062 5.0684 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 -1.2932 -2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8984 -2.4496 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 -1.0611 -3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 1.6791 2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1403 1.8563 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5198 3.1550 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8191 3.2440 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 19 1 0 0 0 0
3 47 1 0 0 0 0
4 23 1 0 0 0 0
4 48 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 21 2 0 0 0 0
8 24 2 0 0 0 0
8 30 1 0 0 0 0
9 28 2 0 0 0 0
9 32 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
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
14 20 2 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 27 1 0 0 0 0
24 28 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 31 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
33 55 1 0 0 0 0
34 36 1 0 0 0 0
34 56 1 0 0 0 0
35 36 2 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-(3-methylquinoxalin-2-yl)-[1]benzofuro[3,2-f]indazol-4-one
4.2 InChl
InChI=1S/C27H22N4O5/c1-11-22(33)20(14(4)32)24-21(23(11)34)27(5)18(36-24)10-17-19(25(27)35)12(2)30-31(17)26-13(3)28-15-8-6-7-9-16(15)29-26/h6-10,33-34H,1-5H3/t27-/m0/s1
4.3 InChlKey
LRBBCMFWOXFKDJ-MHZLTWQESA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC4=C(C3=O)C(=NN4C5=NC6=CC=CC=C6N=C5C)C)O2)C)C(=O)C)O
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
