3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-1.2813 2.0574 -0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 -3.2769 -1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9024 3.1398 0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 0.7524 0.5887 N 0 0 1 0 0 0 0 0 0 0 0 0
3.6476 -1.2145 -0.5903 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8727 0.9327 -1.6678 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2609 1.0436 0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5863 1.1464 -0.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0804 1.6256 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6093 -0.4681 0.2493 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9864 1.3496 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 -0.5625 -1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0474 2.5898 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 -1.1123 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5832 0.9570 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2144 2.8110 -0.1243 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0122 2.3759 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1322 -2.5882 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4480 -2.5943 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9234 -3.2514 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 2.1693 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 0.8956 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 0.7556 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 -0.4554 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6705 -1.6621 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6447 -0.3641 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4555 -2.8085 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4297 -1.5107 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 -2.7328 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7067 1.3478 -2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 1.5529 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 0.4772 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9808 1.4601 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 2.7102 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 -0.5382 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1150 0.9804 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 2.4384 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 -1.0950 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 -0.6868 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 3.3209 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 2.7801 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 -1.0114 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 -0.6237 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7827 0.6970 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1805 0.2424 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4802 3.8746 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9040 2.4128 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 3.0747 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 -3.0534 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0145 -2.7220 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 -3.2440 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 -4.2983 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7210 0.1268 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 1.5745 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 -1.7723 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1230 0.5808 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9925 -3.7615 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5040 -1.4521 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4461 -3.6257 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 19 2 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,9S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C24H30N2O3/c27-23-8-4-7-21-18-13-19(16-26(21)23)22-14-20(11-12-25(22)15-18)29-24(28)10-9-17-5-2-1-3-6-17/h1-3,5-6,9-10,18-22H,4,7-8,11-16H2/b10-9+/t18-,19-,20-,21+,22-/m0/s1
4.3 InChlKey
PUFYZCKVLOYPHL-MFYPYBFPSA-N
4.4 Canonical SMILES
C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)OC(=O)C=CC5=CC=CC=C5
4.5 lsomeric SMILES
C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)/C=C/C5=CC=CC=C5
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
