3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.7133 -1.5072 0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6815 -0.4424 1.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 2.3888 -0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -2.7734 0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 0.5882 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 -0.9005 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 1.3101 -0.4715 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9148 0.3150 -0.9814 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3473 2.1205 0.7656 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2548 1.0232 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 2.7845 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 -0.8814 -0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7487 1.7846 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 -0.6783 0.5002 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3628 3.2026 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 1.2432 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 -1.9277 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 -1.5593 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8573 0.4290 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9786 -2.3767 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 1.0039 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9456 -3.4211 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 0.3410 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 0.3303 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9858 -0.2769 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1955 -0.2984 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2185 -0.9054 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8235 -0.9161 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6655 2.0344 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 -0.0663 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 1.4419 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0220 0.3131 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 1.7325 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0779 3.2823 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5792 3.5660 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 -0.5567 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6742 2.3159 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 1.0871 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 3.9007 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 2.7633 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 3.7820 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8126 -2.3445 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 -1.2894 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5960 -1.4619 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1329 -1.9694 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1462 2.0560 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9619 -3.0155 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7291 -3.7795 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9118 -4.2777 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 0.8077 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 -0.2767 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6664 -0.3069 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7076 -1.3866 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7834 -1.4056 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 3 0 0 0
17 42 1 0 0 0 0
19 21 2 3 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,7S,8R)-13-benzylidene-10-hydroxy-3-methyl-8-prop-1-enyl-9-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradecane-11,14-dione
4.2 InChl
InChI=1S/C22H26N2O4/c1-3-8-18-16-12-7-9-14(2)19(16)24-20(25)17(13-15-10-5-4-6-11-15)23-21(26)22(24,27)28-18/h3-6,8,10-11,13-14,16,18-19,27H,7,9,12H2,1-2H3,(H,23,26)/t14-,16+,18+,19+,22?/m0/s1
4.3 InChlKey
DQBLPIKDHLUJNM-OSOBELDVSA-N
4.4 Canonical SMILES
CC=C[C@@H]1[C@H]2CCC[C@@H]([C@H]2N3C(=O)C(=CC4=CC=CC=C4)NC(=O)C3(O1)O)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
