3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
-1.1048 -3.0026 -0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3381 1.2958 1.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 -0.0186 -0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0923 -4.0415 0.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7125 -1.1352 1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 0.5221 0.2533 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 0.4018 0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4455 -1.3376 -1.5239 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2045 -0.0817 -0.6540 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1726 -2.4533 -0.7782 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3455 -0.7239 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 1.3008 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3838 0.7063 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 -2.0387 -1.9660 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5016 -0.2688 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5656 1.8278 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1639 -2.0083 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0318 -3.2557 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 -0.2762 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 -2.7788 -3.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5947 1.1699 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4365 -0.0913 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3075 0.0238 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 1.8662 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 0.9040 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7682 2.2216 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 -1.3371 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 2.8162 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 0.4231 1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7289 3.5271 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8316 -1.8180 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 4.1216 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7730 -0.9379 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 4.4771 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1753 1.0001 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 -1.0201 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1112 0.6970 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 -3.1012 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 2.1544 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 0.7516 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6827 -1.3462 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1208 0.2167 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 -1.1219 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2139 2.5270 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 2.4105 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8304 -2.7694 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 -3.5430 -3.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 -2.0857 -4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6336 -3.3031 -3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4121 1.1249 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7290 2.0448 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1316 -0.1621 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5337 -0.9838 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 1.9664 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4029 1.4912 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9061 -2.0504 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 2.5608 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2128 1.1072 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 3.8033 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0600 -2.8772 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4988 4.8622 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 -1.3124 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 5.4936 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 19 1 0 0 0 0
9 37 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 54 1 0 0 0 0
26 30 1 0 0 0 0
26 55 1 0 0 0 0
27 31 2 0 0 0 0
27 56 1 0 0 0 0
28 32 2 0 0 0 0
28 57 1 0 0 0 0
29 33 2 0 0 0 0
29 58 1 0 0 0 0
30 34 2 0 0 0 0
30 59 1 0 0 0 0
31 33 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1'R,3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-diphenylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide
4.2 InChl
InChI=1S/C28H29NO5/c1-18-24-23(27(31)34-18)16-19-17-28(32-14-15-33-28)13-12-22(19)25(24)26(30)29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,16,18,22-25H,12-15,17H2,1H3/t18-,22-,23-,24-,25+/m1/s1
4.3 InChlKey
TTXWPSXSTDLJEP-BQJLFWIDSA-N
4.4 Canonical SMILES
CC1C2C(C=C3CC4(CCC3C2C(=O)N(C5=CC=CC=C5)C6=CC=CC=C6)OCCO4)C(=O)O1
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2[C@@H](C=C3CC4(CC[C@H]3[C@@H]2C(=O)N(C5=CC=CC=C5)C6=CC=CC=C6)OCCO4)C(=O)O1
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
