3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 71 0 1 0 0 0 0 0999 V2000
-1.1702 -2.4642 2.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6675 1.0076 -2.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 4.4907 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0188 -2.1705 -1.2088 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 2.2688 0.7099 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 1.3814 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 -3.3610 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0316 2.9354 -1.4044 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6431 0.4087 -1.5459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 -3.8763 -2.3161 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0613 -1.5921 0.1410 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4630 -0.1084 0.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5533 1.0403 -0.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4557 -1.8076 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 0.5908 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 -0.6701 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8914 0.1433 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9438 -2.5129 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4336 1.6190 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8088 -0.6388 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9643 -3.1779 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 3.3655 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2108 0.6573 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0304 0.4164 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9853 -1.9898 -2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3526 2.3403 2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2998 0.1451 -1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1159 0.5788 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7973 -1.5893 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5439 -4.3368 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 3.7716 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5539 1.0496 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 0.5415 1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1443 -1.2108 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5147 0.0893 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 0.8610 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5302 0.8236 2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5950 0.9805 1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5593 -0.0306 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -2.7458 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 -1.9055 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 2.3557 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 -1.7396 -3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 -2.9116 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6947 -1.1962 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 1.7762 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 3.3795 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3043 1.9314 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 -0.0294 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 -2.6070 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 -4.2598 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 -4.1760 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -5.3356 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2074 0.4666 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 3.2256 -3.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 3.9839 -3.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 4.7080 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 2.0619 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 0.4140 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7487 -3.5735 -3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9092 -1.9407 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5668 0.3624 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2379 0.9831 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7003 0.9188 3.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5868 1.1987 1.9601 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 22 2 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
6 42 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 30 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
8 31 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 54 1 0 0 0 0
10 21 2 0 0 0 0
10 60 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 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 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 61 1 0 0 0 0
35 62 1 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
37 38 2 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C28H27N7O3/c1-32-23(36)27(34(3)25(32)29)13-17-15-9-6-8-12-20(15)31-22(17)28(24(37)33(2)26(38)35(28)4)21(27)18-14-30-19-11-7-5-10-16(18)19/h5-12,14,21,29-31H,13H2,1-4H3/t21-,27-,28+/m0/s1
4.3 InChlKey
SWFJWDDITOQTPJ-YNOBPPCASA-N
4.4 Canonical SMILES
CN1C(=O)[C@@]2(CC3=C([C@]4([C@H]2C5=CNC6=CC=CC=C65)C(=O)N(C(=O)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
