3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-1.9558 0.0811 1.6403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2690 0.7515 1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0651 0.7007 1.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 -1.3036 -0.4843 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1813 -0.5829 0.7190 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1880 0.0723 0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9797 -2.1130 0.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3811 -0.0097 -0.8733 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0179 -0.6745 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4139 1.2339 0.0852 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1440 -1.6852 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1736 -2.2931 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 -2.5379 1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5560 -1.7385 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0570 1.5269 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 -0.9554 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 -0.3186 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2899 -1.3474 0.4075 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7636 1.9713 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 2.1463 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4709 0.4095 -2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9127 -0.2454 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 1.0380 0.2587 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2823 -2.1981 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 -0.9545 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 0.1569 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 1.1521 -0.0203 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2943 1.8454 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 2.1534 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6118 2.8798 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4486 0.8385 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 0.1926 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 -3.0149 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7518 -2.3109 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1392 -1.2581 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 -3.2226 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 -2.5916 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 -2.4233 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1089 -3.5969 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 -2.2321 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1083 2.0262 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -1.3804 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5777 -1.8102 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 0.5241 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4839 0.1498 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 -0.8157 -2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -0.4596 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7809 2.7504 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8799 2.4741 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 3.1821 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3448 1.0333 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5458 -0.4667 -3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5882 0.9749 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1535 -0.0052 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6817 -0.9471 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8798 1.5875 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3103 -3.2317 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0629 -2.2168 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3013 -1.8015 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7858 -1.6515 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8655 0.1603 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9908 0.3523 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0020 0.6427 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2575 2.3776 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6247 2.6860 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 1.6726 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 2.8995 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9354 3.7379 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6266 3.2746 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5413 2.4385 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4047 1.3521 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3258 0.1406 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5206 0.2548 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
3 23 1 0 0 0 0
3 61 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 14 2 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 2 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 2 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5R,6R,10R,13R,15S)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
4.2 InChl
InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/b8-7-/t19-,20-,21+,22+,23-,25+,26+,27+,28-/m0/s1
4.3 InChlKey
FWPYIYVSYQRISA-YEFQARGFSA-N
4.4 Canonical SMILES
C[C@@H](/C=C\[C@H](C)C(C)C)[C@H]1CC[C@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@H](C5)O)C)OO4)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
