3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96100 0 1 0 0 0 0 0999 V2000
-2.6382 1.6214 0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 0.3804 2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 0.9955 1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9453 -0.5592 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0138 1.4907 2.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 0.6619 -2.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6481 1.3476 -0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6898 2.4684 -0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 1.6296 1.5199 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7324 1.9611 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 2.7372 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 0.8111 0.9948 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8846 2.4799 0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5267 2.6197 2.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0326 1.3766 -0.0752 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0293 0.3199 -0.7730 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7665 -0.7399 1.6588 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2678 -0.4672 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5388 0.1872 -0.9454 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6598 1.3480 0.3309 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2707 1.5280 -1.0974 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7225 -1.0884 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 -1.9864 2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3861 2.2419 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1828 1.7159 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 1.3009 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 2.5949 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6814 2.6844 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9496 -1.5971 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 -1.7561 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 -3.1726 2.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6393 0.2179 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 2.5812 -2.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4636 3.9680 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8516 0.0753 -3.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3735 -4.0981 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 -3.1160 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2900 -5.1611 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 -5.0817 -0.0632 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0818 -3.6704 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2820 0.4756 -4.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5731 -1.3652 -4.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 -4.1529 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1416 -5.8084 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 2.1403 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 2.8784 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 3.7164 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7732 2.6996 3.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1222 0.6773 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6324 3.4494 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 3.5058 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2847 0.4045 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0595 -0.8858 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0425 -0.3696 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 -1.2933 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7956 -0.4243 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 0.9178 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2257 1.8148 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 -2.2202 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1702 -1.7549 3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6702 2.3125 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6863 1.2532 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9680 2.9936 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1207 3.4527 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7861 -1.7450 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3347 -2.5134 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7808 1.6184 3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 0.6523 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 -1.2392 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4497 -3.2268 2.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8808 -0.6672 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7828 2.4686 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 3.0151 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 3.3172 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6604 4.2914 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4209 3.8349 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9274 4.7790 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7000 1.0416 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1542 0.7048 -4.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0503 -3.6898 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -5.1293 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7663 -6.1503 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 -5.6332 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 -3.0771 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4807 1.5191 -3.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4493 0.3728 -5.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0188 -0.1508 -3.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 -2.0725 -3.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5488 -1.6600 -3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6914 -1.4732 -5.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1338 -3.7940 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3454 -3.5452 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 -5.1806 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 -6.8429 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7468 -5.3221 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 -5.8408 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 29 1 0 0 0 0
5 14 1 0 0 0 0
5 67 1 0 0 0 0
6 16 1 0 0 0 0
6 68 1 0 0 0 0
7 21 1 0 0 0 0
7 78 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 14 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 18 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
15 26 1 0 0 0 0
15 52 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 1 0 0 0 0
19 56 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
20 57 1 0 0 0 0
21 28 1 0 0 0 0
21 58 1 0 0 0 0
22 29 1 0 0 0 0
22 30 2 0 0 0 0
23 31 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 28 2 0 0 0 0
27 64 1 0 0 0 0
28 34 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 37 1 0 0 0 0
30 69 1 0 0 0 0
31 36 2 0 0 0 0
31 70 1 0 0 0 0
32 35 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 41 1 0 0 0 0
35 42 1 0 0 0 0
35 79 1 0 0 0 0
36 38 1 0 0 0 0
36 43 1 0 0 0 0
37 40 2 0 0 0 0
37 80 1 0 0 0 0
38 39 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
39 83 1 0 0 0 0
40 84 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
43 93 1 0 0 0 0
44 94 1 0 0 0 0
44 95 1 0 0 0 0
44 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
4.2 InChl
InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8+,22-11+,24-13+,26-10+/t21-,25-,27+,28-,29-,30-,31+,32+,33+,35-,36+/m0/s1
4.3 InChlKey
YNFMRVVYUVPIAN-AQUURSMBSA-N
4.4 Canonical SMILES
CC1CC(=CCC2CC(CC3(O2)CC(C(C(O3)C(=CC(C)C)C)C)O)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C
4.5 lsomeric SMILES
C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C[C@@H]([C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)O)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)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
