3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-1.3905 2.6489 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4863 -2.7138 1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4198 1.5644 -1.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 0.0185 -0.3598 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 1.6031 -0.4645 N 0 0 2 0 0 0 0 0 0 0 0 0
2.6290 -1.0284 0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2596 0.5120 -0.8071 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0051 -0.4563 1.0471 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 -0.7612 -0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0671 0.2782 -0.8899 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0398 -1.6478 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8245 -1.5734 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 -0.8129 0.8248 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8750 0.1241 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 1.4670 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 -2.4419 -2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5775 -0.6031 -2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 -1.6525 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8540 -2.4976 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4074 0.6697 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8891 -0.2370 1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3179 2.4771 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6705 0.1211 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 0.7758 2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 2.1240 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1817 -2.4764 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8812 3.7506 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 0.7180 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1587 0.3043 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6439 -0.2944 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3443 0.0396 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 0.2192 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7731 -2.5890 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -1.9248 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 -0.1499 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 -1.9158 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5578 -3.3601 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3927 -2.7855 -2.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 0.0381 -2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 0.0551 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1524 -1.1508 -2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 -3.2624 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1050 -1.2702 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 3.5265 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 -1.5020 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4160 0.5195 2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 2.9002 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7963 -3.2029 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7058 -1.7702 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 4.2148 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6672 4.4982 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4430 3.4772 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 1.5830 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2762 0.9361 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0965 -0.6076 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3447 0.0864 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 27 1 0 0 0 0
2 18 2 0 0 0 0
3 20 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
7 29 1 0 0 0 0
7 31 1 0 0 0 0
7 54 1 0 0 0 0
8 30 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
15 22 2 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 26 2 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 28 2 3 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 30 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,7S,9R)-4-(1H-imidazol-5-ylmethylidene)-16-methoxy-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
4.2 InChl
InChI=1S/C23H25N5O3/c1-5-22(2,3)23-11-18-19(29)26-16(10-14-12-24-13-25-14)20(30)27(18)21(23)28(31-4)17-9-7-6-8-15(17)23/h5-10,12-13,18,21H,1,11H2,2-4H3,(H,24,25)(H,26,29)/t18-,21+,23+/m0/s1
4.3 InChlKey
UGXLTDJSORIITQ-QTGUNEKASA-N
4.4 Canonical SMILES
CC(C)(C=C)[C@@]12C[C@H]3C(=O)NC(=CC4=CN=CN4)C(=O)N3[C@@H]1N(C5=CC=CC=C25)OC
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
