3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95100 0 1 0 0 0 0 0999 V2000
1.6778 -1.1512 -0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 1.0683 0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8965 -1.0991 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1949 -2.9780 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3993 1.2081 1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 -2.6981 -2.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 -3.5919 -1.8969 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0437 -0.8249 -2.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 5.1182 -0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 -0.6263 -0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5447 1.2533 2.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6293 3.3921 0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9261 -1.2954 3.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1516 -2.3004 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 -1.7529 -2.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 -0.2661 -0.5188 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5676 -0.5746 0.5504 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7553 0.3893 0.1880 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8803 1.2226 -0.7988 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1971 0.0319 0.7783 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9015 -1.2745 -1.6153 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3370 1.8774 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1654 2.1439 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4619 -1.4507 0.2914 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0108 -2.0551 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4378 -2.4074 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0085 -0.3629 1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 1.4929 -0.6805 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2664 1.0424 0.2068 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4335 1.6345 -2.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 -2.0199 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 0.1710 2.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4901 -2.6366 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7490 0.7642 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 2.9277 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4377 -2.3478 1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 -3.3163 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5901 -0.4785 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1034 0.4996 0.6027 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0120 3.5142 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 3.9446 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9803 2.4390 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4498 0.0774 2.0304 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2422 4.8477 -1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 -0.6796 2.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4220 -1.2287 -0.3517 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1453 2.4653 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8276 -1.7782 1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3516 -2.3307 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 0.2653 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 -0.8392 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8403 2.4652 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6689 2.2913 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6246 2.0737 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 3.2007 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2175 -1.4393 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 -2.4597 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5947 -3.4230 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 0.5953 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -1.1283 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 -0.4266 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 0.9031 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 2.0168 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3535 2.7200 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 1.2279 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1126 1.2628 -2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 1.1985 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1585 -0.0726 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -0.4720 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3776 1.5951 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 0.6890 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4076 -2.8583 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7554 -2.9948 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 -1.4428 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6133 -3.1807 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 -4.1654 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0900 -3.5907 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8072 1.2641 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 -3.6126 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0569 3.0305 -3.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 3.9976 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6446 -0.5326 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 5.6900 -2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6243 0.0078 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1374 -0.4716 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1664 -2.6034 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8861 1.7223 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6117 3.4543 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8020 2.2700 2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2513 1.8122 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 -2.8228 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5983 -3.0787 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1765 -1.9004 3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7441 -1.5788 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9142 -2.4726 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 28 1 0 0 0 0
2 39 1 0 0 0 0
3 31 1 0 0 0 0
3 38 1 0 0 0 0
4 25 2 0 0 0 0
5 29 1 0 0 0 0
5 42 1 0 0 0 0
6 33 1 0 0 0 0
6 79 1 0 0 0 0
7 33 2 0 0 0 0
8 38 2 0 0 0 0
9 41 1 0 0 0 0
9 44 1 0 0 0 0
10 39 1 0 0 0 0
10 46 1 0 0 0 0
11 43 1 0 0 0 0
11 90 1 0 0 0 0
12 42 2 0 0 0 0
13 45 1 0 0 0 0
13 93 1 0 0 0 0
14 48 1 0 0 0 0
14 94 1 0 0 0 0
15 49 1 0 0 0 0
15 95 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 28 1 0 0 0 0
19 30 1 0 0 0 0
20 24 1 0 0 0 0
20 29 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 35 1 0 0 0 0
28 62 1 0 0 0 0
29 34 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
34 38 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 40 1 0 0 0 0
35 41 2 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
39 43 1 0 0 0 0
39 78 1 0 0 0 0
40 44 2 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
42 47 1 0 0 0 0
43 45 1 0 0 0 0
43 82 1 0 0 0 0
44 83 1 0 0 0 0
45 48 1 0 0 0 0
45 84 1 0 0 0 0
46 48 1 0 0 0 0
46 49 1 0 0 0 0
46 85 1 0 0 0 0
47 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
48 86 1 0 0 0 0
49 91 1 0 0 0 0
49 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
4.2 InChl
InChI=1S/C34H46O15/c1-15(36)45-21-12-22(38)48-30(2,3)19-11-20(37)33(6)18(32(19,21)5)7-9-31(4,34(33)27(49-34)28(42)43)26(16-8-10-44-14-16)47-29-25(41)24(40)23(39)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,39-41H,7,9,11-13H2,1-6H3,(H,42,43)/t17-,18-,19+,21-,23-,24+,25-,26?,27+,29+,31+,32-,33+,34?/m1/s1
4.3 InChlKey
GIVMXHQLQAIYEX-OJVPXVCRSA-N
4.4 Canonical SMILES
CC(=O)OC1CC(=O)OC(C2C1(C3CCC(C4(C3(C(=O)C2)C)C(O4)C(=O)O)(C)C(C5=COC=C5)OC6C(C(C(C(O6)CO)O)O)O)C)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@@](C4([C@@]3(C(=O)C2)C)[C@@H](O4)C(=O)O)(C)C(C5=COC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(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
