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
-0.1360 -0.5703 -2.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 -2.3836 -0.5013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3258 0.9428 0.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 1.6971 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7528 -2.5839 1.7467 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -0.3548 2.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 2.7979 2.9558 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 -0.9138 -2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1181 -1.2198 -0.6452 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4002 -0.0776 0.0765 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6695 0.5316 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 0.2513 -2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 0.2219 -2.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 -2.1611 -2.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 1.3984 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 0.8014 -2.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 1.9622 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 1.6553 -2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 -2.7599 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 0.5528 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 2.8487 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4760 2.5423 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5314 3.1201 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3111 -3.4245 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 1.4013 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 -4.2027 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 -3.2881 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3428 2.8252 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7591 0.8087 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3487 -3.8291 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1096 1.4105 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 -1.4641 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 -0.3973 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 0.0095 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5736 0.3601 -3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 1.1872 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0687 -1.9493 -3.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8266 -2.5171 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 -2.9773 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 0.5717 -4.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 2.0736 -3.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 3.2851 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 3.7807 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5488 -4.9270 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9315 -4.7752 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.5249 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5514 -2.7096 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1027 2.8798 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 3.4589 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5129 3.2653 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7949 -0.2311 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9847 -3.0198 2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 -4.2704 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2707 -4.5891 3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0733 2.3963 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6421 1.4990 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6932 0.7579 0.2297 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 32 1 0 0 0 0
10 11 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 16 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 17 2 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 41 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 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
25 29 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 30 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
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+
4.3 InChlKey
PNTWXEIQXBRCPS-FNCQTZNRSA-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(=CC)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C/C)/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
