3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 1 0 0 0 0 0999 V2000
-3.0998 -0.9776 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8224 0.6334 0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0909 2.7462 1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7050 -1.5748 0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 1.2131 -0.3444 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0297 -0.2592 -0.4858 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9465 1.0983 0.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0082 -0.1860 0.9341 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4892 -0.5232 -0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6914 -0.9270 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 0.8403 -0.9981 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8705 0.2831 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9755 -0.1137 -0.2928 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3399 0.4915 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1752 -1.0515 -0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0281 -0.6642 -1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 1.8846 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 2.0360 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5017 -1.1063 -1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8115 1.5556 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5099 0.1873 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7823 -0.9632 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 2.1128 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 -1.3669 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 1.4986 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 -0.1493 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 -1.4107 0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6877 -1.9593 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1305 -1.4399 0.8264 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1178 0.0866 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4977 -1.9945 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 -0.6975 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2557 1.9526 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 0.0271 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6306 -1.4986 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 -2.0011 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 -0.8008 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5324 0.3069 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 -1.8746 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 0.2845 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 -1.3939 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6975 1.5573 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 2.1893 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 3.0350 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 -2.1348 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0472 -0.4910 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 2.2667 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 -0.5848 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 1.1269 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1232 -1.5199 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4135 -0.3128 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 2.7254 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 2.7310 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4605 1.8733 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8282 -2.3386 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2044 -0.6463 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5329 1.3820 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 1.6656 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3676 2.4227 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5747 0.6950 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3751 -0.2799 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9131 -2.2867 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5506 -2.1802 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1589 -2.9112 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4012 -1.7911 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8064 0.4914 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4482 0.4677 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2745 -1.6599 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7800 -1.6641 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4869 -3.0895 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0838 -1.6117 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 17 2 0 0 0 0
4 27 1 0 0 0 0
4 71 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 25 1 0 0 0 0
13 22 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 28 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,5'S,6R,7S,8R,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one
4.2 InChl
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h13,15-19,21-22,24,28H,5-12,14H2,1-4H3/t15-,16-,17-,18-,19-,21+,22-,24-,25-,26+,27+/m0/s1
4.3 InChlKey
YLZUMNXGXFXZNQ-KUZFSIQQSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@H]4[C@@]3(C(=O)C=C5[C@@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
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
