3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
1.2426 -2.4931 -1.9849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2434 2.4117 -2.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0229 0.0370 -2.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -1.9118 1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8284 1.8880 1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 -0.0753 -2.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -1.1082 -1.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7297 -2.3502 1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6533 2.4358 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4363 1.1914 -1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 -0.6598 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 0.6200 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 0.7427 0.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3737 -0.7790 0.1471 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7681 -1.5621 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 1.5026 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5632 -1.5717 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5607 1.5217 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0231 -0.5031 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 -1.4789 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4166 1.4687 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 0.4886 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5132 1.5850 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 -1.6073 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2254 -1.1202 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -1.6805 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 1.7243 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2062 1.1632 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 1.4177 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 -1.4222 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0894 2.5329 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1085 -2.5600 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 -3.7035 -1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5642 3.6357 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 2.1984 2.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 -2.1898 2.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1541 3.3136 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1842 -3.3276 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 3.1464 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 -3.1426 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9222 0.2184 -1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3301 -1.4727 2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2830 1.5938 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9571 -0.1184 -1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7355 0.6132 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 -0.6489 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 -2.2247 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 2.1548 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 0.6959 2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 -0.6963 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 2.6805 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8375 -2.7194 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 -3.6925 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 -3.9674 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5079 -4.5028 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 3.6505 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4566 4.4255 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 3.8955 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4457 2.0690 3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5018 -2.0464 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6154 4.0397 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6438 -4.0573 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4742 3.7513 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5260 -3.7374 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9762 0.1586 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8646 0.8050 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3892 0.7214 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0377 -2.0528 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5770 -1.0557 2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8852 -0.6691 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9549 2.2104 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5428 1.1439 2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8814 0.8149 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0171 -0.0231 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8891 -0.7089 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4667 -0.6373 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 33 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 25 1 0 0 0 0
7 41 1 0 0 0 0
8 26 1 0 0 0 0
8 42 1 0 0 0 0
9 27 1 0 0 0 0
9 43 1 0 0 0 0
10 28 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 46 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 2 0 0 0 0
23 31 1 0 0 0 0
24 30 2 0 0 0 0
24 32 1 0 0 0 0
25 26 2 0 0 0 0
27 28 2 0 0 0 0
29 35 1 0 0 0 0
29 49 1 0 0 0 0
30 36 1 0 0 0 0
30 50 1 0 0 0 0
31 37 2 0 0 0 0
31 51 1 0 0 0 0
32 38 2 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 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 39 2 0 0 0 0
35 59 1 0 0 0 0
36 40 2 0 0 0 0
36 60 1 0 0 0 0
37 39 1 0 0 0 0
37 61 1 0 0 0 0
38 40 1 0 0 0 0
38 62 1 0 0 0 0
39 63 1 0 0 0 0
40 64 1 0 0 0 0
41 65 1 0 0 0 0
41 66 1 0 0 0 0
41 67 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
43 71 1 0 0 0 0
43 72 1 0 0 0 0
43 73 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7E,14R,15E)-2,3,8,11,12,16-hexamethoxy-6,14-diphenyldispiro[4.3.49.35]hexadeca-2,7,11,15-tetraene-1,4,10,13-tetrone
4.2 InChl
InChI=1S/C34H32O10/c1-39-23-17-21(19-13-9-7-10-14-19)34(31(37)27(43-5)28(44-6)32(34)38)24(40-2)18-22(20-15-11-8-12-16-20)33(23)29(35)25(41-3)26(42-4)30(33)36/h7-18,21-22H,1-6H3/b23-17+,24-18+/t21-,22-/m1/s1
4.3 InChlKey
OASRMBZSJNAYKB-PEFZSZSLSA-N
4.4 Canonical SMILES
COC1=CC(C2(C(=CC(C13C(=O)C(=C(C3=O)OC)OC)C4=CC=CC=C4)OC)C(=O)C(=C(C2=O)OC)OC)C5=CC=CC=C5
4.5 lsomeric SMILES
CO/C/1=C/[C@@H](C2(C(=O)C(=C(C2=O)OC)OC)/C(=C\[C@@H](C13C(=O)C(=C(C3=O)OC)OC)C4=CC=CC=C4)/OC)C5=CC=CC=C5
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
