3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
0.5582 -0.9535 0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 2.4662 0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5188 1.5892 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1848 2.7215 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6127 -3.1710 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 -2.5057 0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 -0.2309 1.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7983 1.4551 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 2.6800 0.2987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4557 0.3698 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 0.2129 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7975 -0.8539 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5203 -2.0451 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 1.6132 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 0.0670 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 -0.7822 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 0.4106 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9032 -2.0076 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 1.2066 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8197 -3.3617 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 3.3288 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0457 -0.7510 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 -1.1797 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8775 1.1019 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 4.5746 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7529 -1.2818 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0673 -3.7333 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 -0.1423 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7880 -0.3615 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0364 -4.4973 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 5.1609 -2.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 5.5125 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6287 0.6754 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7382 -4.8291 -2.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 -5.0903 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3383 1.0073 2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9177 1.6245 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 3.3548 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 -3.2900 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4995 -4.1786 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3477 2.7022 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2698 -0.1257 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4249 -1.7364 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8082 -2.0809 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4548 1.9964 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 -3.3536 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6219 -1.0200 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9115 2.3422 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 -3.8359 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 4.4529 -3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3674 6.0597 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7917 5.4273 -3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3108 5.0233 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1152 6.1274 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6014 6.1869 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 -4.3612 -3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -5.9111 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 -4.4731 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 -5.0106 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 -4.6125 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -6.1606 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6788 -3.1777 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1922 0.6584 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0400 1.9980 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4224 1.0002 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1056 0.2832 3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9473 1.4835 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8220 2.6578 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2611 1.5456 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 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 17 1 0 0 0 0
3 48 1 0 0 0 0
4 14 2 0 0 0 0
5 18 1 0 0 0 0
5 49 1 0 0 0 0
6 26 1 0 0 0 0
6 62 1 0 0 0 0
7 28 1 0 0 0 0
7 63 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 21 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
15 19 1 0 0 0 0
15 23 2 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
19 24 2 0 0 0 0
20 27 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 29 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
26 28 2 0 0 0 0
27 30 2 0 0 0 0
27 46 1 0 0 0 0
29 33 2 0 0 0 0
29 47 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3,8,10-tetrahydroxy-9,11-bis(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
4.2 InChl
InChI=1S/C30H32O7/c1-14(2)7-9-17-26(33)18(10-8-15(3)4)29-25(27(17)34)28(35)24-23(11-16(5)6)36-22-13-21(32)20(31)12-19(22)30(24)37-29/h7-8,11-13,23,31-34H,9-10H2,1-6H3
4.3 InChlKey
MOPJKKUUKHCZPG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C4=CC(=C(C=C4OC3C=C(C)C)O)O)CC=C(C)C)O)C
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
