3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.0209 -2.4235 -1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 -2.3275 1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8874 0.9843 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 1.3942 0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5113 -0.9860 3.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3495 1.2071 1.6489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 3.1842 1.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3303 -2.0126 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 -1.3666 0.3324 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3011 -0.2015 0.4109 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9563 -0.4958 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 -1.5705 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1742 -3.2999 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 -1.0782 -2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 0.2975 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 -1.8511 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 0.0360 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 -1.0505 -1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 -1.8690 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0456 1.3930 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 0.8990 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 2.2352 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 1.9295 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -2.6175 3.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 2.1036 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 2.8784 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2301 2.0082 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3120 2.6001 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -1.0778 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 0.0260 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 -4.0534 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1997 -3.1026 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2115 -3.7601 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 -0.2079 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0094 -1.5956 -3.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9302 -0.7357 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -2.6942 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2425 -1.2863 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3577 0.6920 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2206 2.5759 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 -2.4561 2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 -3.6823 3.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 -2.2464 4.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8693 3.6542 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 3.3909 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 2.2098 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 1.4274 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0261 1.8181 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9442 3.0490 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8498 3.3663 -0.6067 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 19 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19+/m1/s1
4.3 InChlKey
LYUZYPKZQDYMEE-KNXUDURGSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
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
