3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 98 0 1 0 0 0 0 0999 V2000
-0.0967 1.7263 2.7521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 0.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3280 -2.6199 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 -3.5088 2.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7505 -3.6703 -1.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6184 0.1831 -1.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 -1.5309 -2.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4465 2.9938 -0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 4.3064 -2.9801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 0.3666 -0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 -0.8552 2.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9728 1.2768 3.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9467 0.3761 2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 -0.4594 1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 0.7911 1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8904 1.1601 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 -1.5769 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4857 2.5026 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 -1.3620 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3869 0.6012 4.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7169 2.5466 4.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5617 0.2576 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 -1.0022 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 -0.9447 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 -2.8838 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5729 3.3314 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6608 3.4041 2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5198 -1.6451 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 -1.9023 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8607 2.3629 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9844 -1.5295 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 -2.4329 -1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4355 -3.5698 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9117 -2.9540 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5451 -0.1813 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 1.0502 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 -0.9714 -1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 0.4209 -2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1154 -2.7554 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 -3.7557 -2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0537 2.7999 1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9832 -1.7852 -3.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 2.3608 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 1.0890 -3.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5728 -4.8430 2.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 3.0297 -2.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 2.3952 -3.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1345 -1.4568 -3.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 3.7376 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 4.4686 -3.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 -1.5118 3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4585 0.9922 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7466 0.0328 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 1.2968 5.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1766 0.2624 5.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 -0.2577 4.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 3.2337 4.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 3.0991 3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5528 2.3117 4.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 4.3511 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 3.4177 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2377 2.9014 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2037 4.3529 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 3.0065 3.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 3.7296 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 -2.8651 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 1.8357 3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5539 0.8325 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7747 -4.5854 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0577 -3.2600 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7770 -1.8939 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9269 -3.1709 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6875 -3.5109 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 -4.3193 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 -3.6171 -2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6069 -4.4181 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9407 2.6232 2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1818 3.3328 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 -1.5639 -3.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 0.6135 -4.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1168 -5.1827 3.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 -5.5240 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6579 -4.8853 3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0163 -3.1462 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9463 2.9143 -4.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1223 -0.9961 -4.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1015 -1.6326 -3.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 4.0625 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7674 3.1281 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5435 4.6259 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 4.0297 -4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2892 4.0108 -3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 5.5392 -3.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 22 1 0 0 0 0
2 35 1 0 0 0 0
3 19 1 0 0 0 0
3 70 1 0 0 0 0
4 25 1 0 0 0 0
4 45 1 0 0 0 0
5 34 1 0 0 0 0
5 84 1 0 0 0 0
6 35 2 0 0 0 0
7 37 2 0 0 0 0
8 43 1 0 0 0 0
8 49 1 0 0 0 0
9 46 1 0 0 0 0
9 50 1 0 0 0 0
10 24 1 0 0 0 0
10 36 1 0 0 0 0
10 68 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 24 1 0 0 0 0
17 25 2 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 30 1 0 0 0 0
19 23 2 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
23 29 1 0 0 0 0
24 28 2 0 0 0 0
25 33 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 34 1 0 0 0 0
28 37 1 0 0 0 0
29 31 2 0 0 0 0
29 66 1 0 0 0 0
30 41 2 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
32 39 1 0 0 0 0
32 40 1 0 0 0 0
32 42 1 0 0 0 0
33 34 2 0 0 0 0
33 69 1 0 0 0 0
36 38 2 0 0 0 0
36 43 1 0 0 0 0
37 38 1 0 0 0 0
38 44 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
42 48 2 0 0 0 0
42 79 1 0 0 0 0
43 46 2 0 0 0 0
44 47 2 0 0 0 0
44 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
45 83 1 0 0 0 0
46 47 1 0 0 0 0
47 85 1 0 0 0 0
48 86 1 0 0 0 0
48 87 1 0 0 0 0
49 88 1 0 0 0 0
49 89 1 0 0 0 0
49 90 1 0 0 0 0
50 91 1 0 0 0 0
50 92 1 0 0 0 0
50 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-4-[(4R)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-10H-acridin-9-one
4.2 InChl
InChI=1S/C40H43NO9/c1-12-38(3,4)22-16-20-33(44)27-21(18-40(7,8)50-36(27)29(39(5,6)13-2)34(20)49-37(22)45)26-25(47-10)17-23(42)28-31(26)41-30-19(32(28)43)14-15-24(46-9)35(30)48-11/h12-17,21,42,44H,1-2,18H2,3-11H3,(H,41,43)/t21-/m1/s1
4.3 InChlKey
MHPPNTXKFWUDIA-OAQYLSRUSA-N
4.4 Canonical SMILES
CC1(C[C@@H](C2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C4=C(C=C(C5=C4NC6=C(C5=O)C=CC(=C6OC)OC)O)OC)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
