3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
1.0704 -2.2134 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 -1.1982 1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 2.4405 -1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0807 -2.3276 1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7616 2.3129 1.5072 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4786 -2.4335 2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1428 -1.3260 -1.9584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 3.9711 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6642 1.2444 -0.8210 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1477 0.6412 1.3182 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0471 -0.1216 0.4958 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4147 0.6350 0.3900 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4246 0.2924 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 0.0038 0.8406 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4699 1.5400 -2.1122 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2239 -0.6301 0.1018 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1541 2.4839 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 2.1363 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 -1.1930 0.0372 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3495 0.2462 2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 -1.6519 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 -0.3047 -0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0739 0.2804 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 1.3202 0.6110 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3559 -0.3140 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5817 2.2446 -3.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4476 -1.6716 0.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4280 -1.3295 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7562 1.2331 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4722 -0.7839 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9104 -1.7493 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6112 0.5377 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8045 -3.0456 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2578 -1.6529 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5411 -1.8591 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8014 -3.0390 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 1.4388 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -4.2904 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8479 3.6028 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2938 4.5300 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 1.3477 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 -0.5946 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 0.8116 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5652 -0.2295 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 -1.3874 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0869 3.4850 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 2.7968 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 -0.9988 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6211 -0.8048 2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1462 0.8389 3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4357 0.4156 3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8931 0.6730 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 -0.5080 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 0.5206 -3.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 1.6349 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2151 0.2235 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 -1.3399 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1663 2.5146 -4.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7503 1.6102 -3.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1761 3.1880 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 -1.6824 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0354 2.6180 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 0.7498 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1608 2.2413 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9127 -1.5462 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1134 -2.6127 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2457 -3.8860 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 2.2853 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1433 0.9574 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3177 1.8320 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 -4.2610 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 -5.1793 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 -4.4209 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0169 5.3307 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 4.0119 3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3487 4.9530 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 62 1 0 0 0 0
4 21 2 0 0 0 0
5 24 1 0 0 0 0
5 39 1 0 0 0 0
6 31 2 0 0 0 0
7 34 2 0 0 0 0
8 39 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
14 44 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
16 22 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 27 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 29 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
27 33 1 0 0 0 0
27 61 1 0 0 0 0
28 31 1 0 0 0 0
28 35 2 0 0 0 0
29 32 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
32 37 1 0 0 0 0
33 36 2 0 0 0 0
33 38 1 0 0 0 0
34 36 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 40 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
4. 国际命名与标识
4.1 IUPAC Name
[(1'S,2'R,3R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate
4.2 InChl
InChI=1S/C32H36O8/c1-14-11-19(34)21-15(2)12-20(38-17(4)33)23-25(22(14)21)40-28(36)32(23)13-31-10-9-29(32,5)26(31)24-18(7-8-30(31,6)37)16(3)27(35)39-24/h9-11,18,20,22-26,37H,3,7-8,12-13H2,1-2,4-6H3/t18-,20-,22-,23+,24-,25+,26-,29-,30+,31+,32-/m0/s1
4.3 InChlKey
QRRHSLGZWSABSR-XTIPOATKSA-N
4.4 Canonical SMILES
CC1=C2C(C3C(C(C1)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
4.5 lsomeric SMILES
CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C)[C@@]4(C[C@]56C=C[C@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)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
