3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-1.4038 1.7474 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7260 0.3281 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 0.3427 -1.7208 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2663 -0.3420 -2.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9998 0.6504 -0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0499 -1.3986 -0.6219 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0206 -3.5331 0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 1.9624 0.4811 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5425 1.6909 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 1.0551 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0937 0.8279 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 1.2219 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 1.9113 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1472 2.5671 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0656 0.2591 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 0.0991 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 1.0662 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 0.5023 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7452 -1.2341 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 -0.6364 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -0.4842 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3341 -0.2124 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0208 -0.0723 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6477 -1.6253 2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0096 -2.5084 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9374 -0.2999 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2668 -2.1295 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9435 1.0382 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7999 -2.7939 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 3.0161 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 0.0978 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 1.5624 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3598 2.0683 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1480 1.0656 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 2.8125 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2353 2.6653 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8960 2.1903 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7652 3.5925 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1152 -0.0569 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 1.3705 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 -0.7693 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4875 -0.7632 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 -2.3837 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5924 -2.0773 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8263 -3.0951 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1282 -3.1613 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3060 -2.3103 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9065 -0.7810 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1655 -1.8900 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0299 -2.8781 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0081 -1.4383 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8736 1.5857 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0400 1.6120 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0050 -2.0419 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0509 -3.4806 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7333 -2.8944 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3920 -3.9301 0.9377 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 23 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 23 2 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
6 49 1 0 0 0 0
7 29 1 0 0 0 0
7 56 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 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 31 1 0 0 0 0
10 32 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 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
15 39 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 40 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
19 25 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 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 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
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-aminoethyl)carbamate
4.2 InChl
InChI=1S/C22H28N2O5/c1-6-21(2,3)15-10-13-9-14-11-18(22(4,5)29-20(26)24-8-7-23)27-16(14)12-17(13)28-19(15)25/h6,9-10,12,18H,1,7-8,11,23H2,2-5H3,(H,24,26)/t18-/m1/s1
4.3 InChlKey
MOXVCUSQPIASFO-GOSISDBHSA-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)NCCN
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
