3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-5.5330 2.6157 0.3892 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 1.8788 0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 -1.4672 1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 3.1738 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6046 0.2898 1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7090 1.0523 -0.3663 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 -2.2644 0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3494 -0.0003 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 1.3448 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -0.3948 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 -0.2929 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2509 1.2726 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 0.6273 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3799 -0.9598 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2806 0.1092 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 -0.4450 0.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1096 1.4172 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 -0.7905 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 1.9808 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 -1.7515 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2128 -1.0336 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2738 2.3425 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 3.3356 2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 3.9739 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0642 1.8937 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 -2.6576 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6471 0.5949 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 -2.2162 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5964 -1.6187 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 -3.9961 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5654 -3.5626 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5269 -4.4520 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 1.7510 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0350 2.0673 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6817 0.4966 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4127 1.7012 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3016 1.4083 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 0.2156 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 -1.8465 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2515 -0.2765 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 -1.8401 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5427 2.5173 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0299 3.3106 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1162 3.7661 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7448 4.1236 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4065 2.5609 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9150 4.3802 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6050 3.5920 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5542 4.7914 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4738 1.0805 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8372 2.6595 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8283 1.4965 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1327 -1.5622 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3516 -0.8463 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6340 -2.3406 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8990 -2.1504 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 -1.1002 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 -4.7150 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5919 -3.9160 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7405 -5.5035 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 57 1 0 0 0 0
4 19 2 0 0 0 0
5 27 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 14 2 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 35 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
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
18 39 1 0 0 0 0
20 26 1 0 0 0 0
20 28 2 0 0 0 0
21 29 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 30 2 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
31 32 2 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(19S)-19-ethyl-19-hydroxy-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
4.2 InChl
InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1
4.3 InChlKey
POADTFBBIXOWFJ-VWLOTQADSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CC[Si](C)(C)C)O
4.5 lsomeric SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CC[Si](C)(C)C)O
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
