3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-1.2201 2.0636 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6032 0.6350 -0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 0.6511 -1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4019 -0.0450 -2.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8639 1.0393 -0.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 -0.9390 -0.9505 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2068 -4.3533 0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 2.1064 0.6949 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3823 1.9151 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 1.0279 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 0.8572 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0236 1.4499 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1420 1.9601 1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 2.9683 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1529 0.1775 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 0.1106 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 1.3909 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1785 0.7146 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7961 -1.3417 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 -0.6389 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 -0.5782 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 -0.0019 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6548 -1.9491 1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0347 -2.4855 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9066 0.3133 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0221 -0.4363 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0717 0.8757 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2071 -1.5766 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8143 -2.4135 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9152 -3.4975 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6899 3.1011 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8289 0.0799 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1882 1.3800 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2108 2.1701 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 1.0165 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 2.7612 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0194 3.0985 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 2.7375 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5201 3.9560 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1704 -0.2930 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 1.8508 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 -1.0177 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5099 -1.1913 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8562 -2.6990 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5768 -2.4801 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8221 -3.1611 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 -3.0951 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3590 -2.1444 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9771 -0.9270 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1024 -1.4413 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0216 1.3995 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1845 1.4496 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9802 -2.2005 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9199 -0.8053 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0405 -1.7752 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7636 -2.8398 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 22 2 0 0 0 0
5 25 2 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
6 50 1 0 0 0 0
7 30 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
26 27 2 0 0 0 0
26 49 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl N-(2-cyanoethyl)carbamate
4.2 InChl
InChI=1S/C23H26N2O5/c1-6-22(2,3)16-11-14-10-15-12-19(28-17(15)13-18(14)29-20(16)26)23(4,5)30-21(27)25-9-7-8-24/h6,10-11,13,19H,1,7,9,12H2,2-5H3,(H,25,27)/t19-/m1/s1
4.3 InChlKey
DADBLOANOJPVBT-LJQANCHMSA-N
4.4 Canonical SMILES
CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@H](C3)C(C)(C)OC(=O)NCCC#N
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
