3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-1.6230 -2.4418 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1191 0.0448 -0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 0.7312 2.8673 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 2.0243 0.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4912 2.9253 -0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 -0.1085 1.5630 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5280 -3.3102 -0.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4169 -2.6567 0.7414 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2830 -1.8026 0.5031 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8446 -2.7363 -0.6420 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2350 -0.7251 0.9256 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0088 -1.4333 1.5378 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6212 -1.0491 0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7722 -4.7444 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0947 0.0645 1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8663 -2.2073 -2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 -0.4587 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0403 -0.3037 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 -0.4654 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 0.5151 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 1.3273 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3711 0.6244 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9457 1.8176 -1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 1.8365 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 -0.0475 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9757 1.1513 0.2424 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0635 1.0185 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3356 2.5951 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6938 0.7111 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9056 1.7854 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0652 2.1853 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3628 0.9679 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5910 2.0324 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 0.1329 -2.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1275 -3.2818 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 -2.4746 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 -3.5772 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7030 -1.8279 2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4263 -1.7291 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 -5.0435 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 -5.3955 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5719 -4.9219 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -1.2160 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 -2.8727 -2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 -2.1793 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1940 0.3138 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 0.3417 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 -1.0105 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 0.3537 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 -1.2572 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1715 0.2151 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9158 1.4527 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 1.7537 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 2.8809 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2115 2.2900 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6354 -1.0765 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4611 0.3221 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 0.4070 -2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2556 3.6242 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6714 0.2729 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6734 3.0317 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8824 1.7363 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 2.5822 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4884 2.6231 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 -0.7921 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9404 -0.1461 -3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 0.6847 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 21 2 0 0 0 0
5 30 2 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 28 1 0 0 0 0
24 55 1 0 0 0 0
25 29 2 0 0 0 0
25 56 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
26 57 1 0 0 0 0
27 32 2 0 0 0 0
27 58 1 0 0 0 0
28 33 2 0 0 0 0
28 59 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 34 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5Z,8R,10Z,12S,13R,15S,16S,17S,18R)-18-benzyl-6,8,15,16-tetramethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icosa-5,10-diene-3,7,20-trione
4.2 InChl
InChI=1S/C28H33NO5/c1-16-9-8-12-20-25-27(4,34-25)18(3)23-21(15-19-10-6-5-7-11-19)29-26(32)28(20,23)33-22(30)14-13-17(2)24(16)31/h5-8,10-13,16,18,20-21,23,25H,9,14-15H2,1-4H3,(H,29,32)/b12-8-,17-13-/t16-,18+,20+,21-,23+,25-,27+,28+/m1/s1
4.3 InChlKey
XNIXILZHFOBLTQ-WAXMCKLPSA-N
4.4 Canonical SMILES
C[C@@H]1C/C=C\[C@H]2[C@@H]3[C@@](O3)([C@H]([C@@H]4[C@@]2(C(=O)N[C@@H]4CC5=CC=CC=C5)OC(=O)C/C=C(\C1=O)/C)C)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
