3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-5.3215 -0.6185 -1.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8598 -1.2535 -1.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 -0.7883 0.5843 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 0.0901 0.1781 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.4850 1.0941 0.6298 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1047 0.5405 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 1.2271 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5089 2.4377 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0603 2.6891 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 3.3327 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 0.2675 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8762 -1.7872 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 -0.9929 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2624 -1.1779 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7709 -0.7429 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2695 -0.8247 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5034 0.3451 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4569 0.0835 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1275 -0.2031 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8493 0.5518 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 -2.1700 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9683 0.1519 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6403 -0.1339 -1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3187 0.6787 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6699 -2.0617 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7351 -0.2354 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1548 -0.4997 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 1.3180 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 2.9931 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4755 2.2565 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 3.1929 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 2.8362 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3778 3.5435 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3786 4.2979 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6148 -2.5107 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 -2.2912 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0151 -1.9262 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3674 -1.0059 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 -1.7621 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9623 1.3130 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2490 -0.3553 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0597 1.1061 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 0.7997 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 -0.8436 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0008 1.5971 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 0.4333 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8282 -3.1383 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4009 -0.8476 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4185 0.7968 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8611 0.3110 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0538 -1.1500 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0105 1.7286 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4051 0.6532 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2687 -2.9694 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6636 0.4569 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1244 -1.0634 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7582 -1.3928 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 27 1 0 0 0 0
2 57 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
6 7 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 21 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-hydroxypropan-2-one
4.2 InChl
InChI=1S/C23H30N2O2/c26-15-18(27)14-24-11-12-25-21-10-9-17(16-5-2-1-3-6-16)13-20(21)19-7-4-8-22(24)23(19)25/h9-10,13,16,22,26H,1-8,11-12,14-15H2/t22-/m1/s1
4.3 InChlKey
OHRHQPSAEIFRKM-JOCHJYFZSA-N
4.4 Canonical SMILES
C1CCC(CC1)C2=CC3=C(C=C2)N4CCN([C@H]5C4=C3CCC5)CC(=O)CO
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
