3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 72 0 1 0 0 0 0 0999 V2000
-1.0933 -2.4853 -2.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7527 1.0470 2.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0309 -2.1638 1.2066 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 2.2690 -0.7345 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 1.4383 -0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4483 -3.3781 0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1048 2.9056 1.3870 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6201 0.3572 1.5523 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2273 -3.8812 2.3123 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 4.4659 -0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 -1.5871 -0.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4414 -0.1115 -0.2946 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5597 1.0664 0.0381 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5113 -1.7846 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9765 0.6238 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4212 -0.6322 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 0.1184 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 -2.5256 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 1.6263 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -0.5779 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 -3.1829 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 3.2966 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2216 0.7296 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 0.3704 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 -1.9607 2.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2927 2.3407 -2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2727 0.1164 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 0.5164 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8502 -1.5154 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 -4.3686 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 3.7366 2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5577 1.1453 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 0.4885 -1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1905 -1.1135 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5366 0.1972 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4029 0.7758 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 0.7478 -2.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5994 0.8889 -1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 -0.0395 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 -2.7140 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4230 -1.8897 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0369 2.4168 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 -2.8796 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 -1.6900 3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7346 -1.1738 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9336 3.1808 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6940 2.4912 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 1.4324 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7337 -0.0449 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5962 -2.5411 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0042 -5.3612 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -4.2171 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 -4.2993 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2009 4.6397 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 3.1986 3.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 4.0252 2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 0.4081 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8282 2.1663 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 0.3808 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 -3.5676 3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9109 5.0182 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9691 -1.8335 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5838 0.4885 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2303 0.8858 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7149 0.8396 -3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5970 1.0900 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
5 42 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 30 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
7 31 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 57 1 0 0 0 0
9 21 2 0 0 0 0
9 60 1 0 0 0 0
10 22 2 0 0 0 0
10 61 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
16 20 1 0 0 0 0
17 24 1 0 0 0 0
17 27 2 0 0 0 0
20 23 1 0 0 0 0
20 29 2 0 0 0 0
23 32 2 0 0 0 0
24 28 1 0 0 0 0
24 33 2 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 36 2 0 0 0 0
29 34 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 35 1 0 0 0 0
32 58 1 0 0 0 0
33 37 1 0 0 0 0
33 59 1 0 0 0 0
34 35 2 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
36 38 1 0 0 0 0
36 64 1 0 0 0 0
37 38 2 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C28H28N8O2/c1-33-23(37)27(35(3)25(33)29)13-17-15-9-6-8-12-20(15)32-22(17)28(24(38)34(2)26(30)36(28)4)21(27)18-14-31-19-11-7-5-10-16(18)19/h5-12,14,21,29-32H,13H2,1-4H3/t21-,27-,28+/m1/s1
4.3 InChlKey
AMPTWLHXXYAHSB-FQNJNTOFSA-N
4.4 Canonical SMILES
CN1C(=O)[C@]2(CC3=C([C@@]4([C@@H]2C5=CNC6=CC=CC=C65)C(=O)N(C(=N)N4C)C)NC7=CC=CC=C37)N(C1=N)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
