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
0.8026 -1.4589 2.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 2.9046 -0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 1.1433 0.7421 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 0.5148 2.2146 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0203 -1.1207 -1.5451 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 -0.5995 -0.9159 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4520 -1.0638 -2.2156 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 0.4181 2.0113 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0576 0.9762 -0.4824 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7581 -0.5091 2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6873 -0.3710 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 -1.0840 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 -0.3134 2.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8444 2.0489 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 -2.3213 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7308 1.9384 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0713 2.0902 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5653 -2.3193 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 0.0417 2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 -3.4469 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2037 0.1449 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 2.4495 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 2.7528 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 -3.3922 -1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 -0.6979 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 -4.5262 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5547 -4.4973 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 3.4716 -2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5431 3.7749 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9320 4.1341 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6754 0.3146 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7956 -1.4055 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7592 0.0084 -2.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 1.1686 2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 1.0201 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6398 0.0864 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6709 -1.2940 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6898 2.4196 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 2.4240 2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8896 -0.8434 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 0.6433 3.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1807 -0.9971 2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1028 -3.4846 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3389 1.1867 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1904 -0.1944 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 1.9413 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 2.4970 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 -3.3713 -2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -1.7577 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -0.3792 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9685 -5.3966 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9394 -5.3467 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6933 3.7514 -3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9663 4.2900 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 4.9296 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9117 1.0766 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 -2.2178 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0757 0.5053 -3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 25 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 32 2 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 2 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 26 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 28 1 0 0 0 0
22 46 1 0 0 0 0
23 29 2 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-6-(3-imidazol-1-ylpropyl)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
4.2 InChl
InChI=1S/C26H25N5O2/c32-23-16-30(13-6-12-29-14-11-27-17-29)26(33)22-15-20-19-9-4-5-10-21(19)28-24(20)25(31(22)23)18-7-2-1-3-8-18/h1-5,7-11,14,17,22,25,28H,6,12-13,15-16H2/t22-,25?/m0/s1
4.3 InChlKey
ZSTHUBPQFZWMNU-XADRRFQNSA-N
4.4 Canonical SMILES
C1[C@H]2C(=O)N(CC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC=CC=C5)CCCN6C=CN=C6
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
