3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 1 0 0 0 0 0999 V2000
-1.0529 -0.9795 0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3964 2.6613 -0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 3.8681 -1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 1.0095 0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4757 -0.9243 -0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3857 1.6188 -0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6791 -1.3165 -0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 -3.4792 -0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 -3.2705 -1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 1.6152 0.2639 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8543 1.3959 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 2.5337 -0.7873 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3301 0.2412 0.9369 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0656 0.2973 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4015 3.9444 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3980 -0.9136 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4353 0.2894 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 -0.0299 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4614 0.5242 2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 -2.1473 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1641 1.5632 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 4.6109 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0100 4.7915 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1377 -0.9166 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4789 -2.1373 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 -1.1317 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 -0.7560 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 0.5700 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4627 -3.3959 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1854 -3.3497 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 1.3184 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3346 -1.3946 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 -4.5914 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5398 -4.5680 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6004 0.6609 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 -0.6780 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 2.6581 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2911 -2.7815 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8030 1.3842 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6626 3.3495 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8320 2.7158 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 -4.8603 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5414 2.0024 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 1.1696 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2841 2.2873 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 2.1007 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 1.4543 2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 0.5881 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 -0.2901 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2647 5.6469 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6799 4.6381 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0482 4.1283 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 4.3319 -2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 5.7824 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 4.9311 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 -2.0774 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 4.7698 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3984 -3.4536 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2517 -3.3726 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 -5.5385 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7546 -0.0694 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 -5.4967 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5500 3.1639 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7502 0.9445 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6960 4.3838 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7725 3.2599 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2807 -0.6826 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9225 -4.9576 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 -5.2751 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 -5.4074 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 57 1 0 0 0 0
4 18 1 0 0 0 0
4 28 1 0 0 0 0
5 24 1 0 0 0 0
5 61 1 0 0 0 0
6 21 2 0 0 0 0
7 36 1 0 0 0 0
7 67 1 0 0 0 0
8 38 1 0 0 0 0
8 42 1 0 0 0 0
9 38 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 43 1 0 0 0 0
11 13 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 46 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 24 2 0 0 0 0
18 26 2 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 29 2 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
25 30 2 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 28 2 0 0 0 0
27 32 1 0 0 0 0
28 31 1 0 0 0 0
29 33 1 0 0 0 0
29 58 1 0 0 0 0
30 34 1 0 0 0 0
30 59 1 0 0 0 0
31 35 1 0 0 0 0
31 37 2 0 0 0 0
32 36 2 0 0 0 0
32 38 1 0 0 0 0
33 34 2 0 0 0 0
33 60 1 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
35 39 2 0 0 0 0
37 40 1 0 0 0 0
37 63 1 0 0 0 0
39 41 1 0 0 0 0
39 64 1 0 0 0 0
40 41 2 0 0 0 0
40 65 1 0 0 0 0
41 66 1 0 0 0 0
42 68 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-hydroxy-2-[(12R,13R,15R)-8-hydroxy-12-(2-hydroxypropan-2-yl)-15-methyl-10-oxo-11,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8-pentaen-15-yl]benzo[g][1]benzofuran-4-carboxylate
4.2 InChl
InChI=1S/C33H28O9/c1-32(2,38)29-20-14-33(3,42-28-18-12-8-6-10-16(18)26(35)24(22(20)28)31(37)41-29)21-13-19-23(30(36)39-4)25(34)15-9-5-7-11-17(15)27(19)40-21/h5-13,20,29,34-35,38H,14H2,1-4H3/t20-,29-,33-/m1/s1
4.3 InChlKey
ZDZRMYBQJYWXBR-CXUYDDCUSA-N
4.4 Canonical SMILES
CC1(CC2C(OC(=O)C3=C(C4=CC=CC=C4C(=C23)O1)O)C(C)(C)O)C5=CC6=C(O5)C7=CC=CC=C7C(=C6C(=O)OC)O
4.5 lsomeric SMILES
C[C@@]1(C[C@H]2[C@@H](OC(=O)C3=C(C4=CC=CC=C4C(=C23)O1)O)C(C)(C)O)C5=CC6=C(O5)C7=CC=CC=C7C(=C6C(=O)OC)O
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
