3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
-2.0626 1.4838 -0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 -3.3958 -0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 1.8786 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 -1.6533 0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9333 -1.0946 -2.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8003 1.2312 -0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 1.6624 2.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7584 1.8918 -1.1861 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2764 0.1980 0.4976 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5889 -1.0577 0.3191 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5965 -0.3752 1.0401 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9307 -0.7355 -0.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7549 0.1777 0.6124 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4795 1.1499 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3621 -2.0609 -0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6585 0.6726 0.6450 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6988 -1.7824 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 0.8966 -0.7764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9235 1.4390 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 0.4870 0.0618 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6935 -2.0083 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 -0.8586 -0.3348 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0832 -1.7137 -1.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9748 0.1169 0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9894 1.6000 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1373 1.5121 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1069 1.1225 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3483 -0.6293 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7000 -0.7224 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5797 1.1176 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1230 0.3287 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 2.4898 -2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0548 -1.1008 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0977 1.0205 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 -0.3017 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5949 -2.3945 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0209 -0.5922 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 -1.4653 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 -0.5167 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 -0.1826 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 -0.3802 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 2.1062 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5198 0.7112 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4406 -1.9159 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8866 -2.5293 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 -1.9043 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0283 0.1727 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 2.1316 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4057 1.9917 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7826 -2.6673 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1165 -2.5536 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5911 -2.6722 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7987 -0.4333 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7562 2.3410 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1166 2.1948 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3043 1.0561 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 1.2580 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0876 1.6111 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 2.5160 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3496 -0.2553 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8913 -1.5830 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6325 -3.9826 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -0.1851 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1313 -1.6235 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4679 -2.4904 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1885 1.7665 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1989 0.3622 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 -1.7052 -3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 3.1868 -2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 3.0559 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6793 1.7401 -3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0267 -3.2389 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5040 -2.4086 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6514 -2.5553 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8139 -0.0201 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2880 -1.6514 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0032 -0.3154 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 62 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 22 1 0 0 0 0
4 65 1 0 0 0 0
5 23 1 0 0 0 0
5 68 1 0 0 0 0
6 24 1 0 0 0 0
6 34 1 0 0 0 0
7 27 2 0 0 0 0
8 34 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 52 1 0 0 0 0
24 29 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 33 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 2 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 35 1 0 0 0 0
35 37 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,5S,6R,8R,9R,12S,13R,18R,19R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,18,19-trihydroxy-8-methoxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-15-en-14-one
4.2 InChl
InChI=1S/C29H40O8/c1-14-11-22(36-24(33)15(14)2)27(4)19-13-18(30)23-16-12-21(32)29(34)9-6-7-20(31)26(29,3)17(16)8-10-28(19,23)25(35-5)37-27/h6-7,16-19,21-23,25,30,32,34H,8-13H2,1-5H3/t16-,17+,18+,19-,21-,22-,23-,25-,26+,27-,28+,29+/m1/s1
4.3 InChlKey
NPXYPNIBFMPFKU-VOMTZECLSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C2(C3CC(C4C3(CCC5C4CC(C6(C5(C(=O)C=CC6)C)O)O)C(O2)OC)O)C)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3C[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C(=O)C=CC6)C)O)O)[C@@H](O2)OC)O)C)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
