3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-1.6378 -0.7745 1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7109 1.6506 2.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4597 3.0322 0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7058 0.1131 -1.7156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 -2.8822 -0.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 2.0764 3.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7300 -0.7080 -1.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 -0.8205 -0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7803 1.9673 -4.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 -0.5618 -1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 2.5618 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9709 -4.8086 -0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 -0.5772 1.9567 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4905 1.0152 1.8595 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3186 1.4076 -0.0505 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1161 0.6000 1.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7348 -1.2567 2.0085 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1508 1.6236 0.4638 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5208 -1.1682 0.7411 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0503 1.2101 2.4715 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4925 -2.7389 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5931 1.5005 2.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 -2.7886 1.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 -3.2708 0.6193 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3545 0.5341 -1.3599 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3586 -0.8961 3.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 0.4245 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 2.7724 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9560 -0.6049 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 2.4574 2.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 -3.5239 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0346 -3.0804 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7023 -0.1318 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 1.1281 -2.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 -0.6541 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 3.3436 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 1.4396 -3.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5877 1.4673 -2.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6828 -3.7504 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9277 4.8304 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 1.9471 -4.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -3.2160 -2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5252 -0.8892 -1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 -1.1056 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 1.1735 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 -0.8073 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4082 0.4497 3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 -3.2380 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -3.1521 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 -4.3678 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8082 -0.3986 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 -0.3508 4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4186 -0.6258 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 -1.9448 3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 1.3582 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0720 -0.2857 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 3.4450 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 2.6612 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 3.3088 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 -1.1519 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 0.4347 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 1.5193 3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9746 2.5666 3.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8994 2.4024 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4100 3.3807 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 -4.5963 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0772 -3.4363 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4398 -3.2334 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 -4.1326 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -3.0119 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 -2.5048 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 1.3167 -4.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 1.4347 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 5.3167 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 5.0860 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 5.1798 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 2.3190 -5.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 -2.8932 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 -4.0061 -2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 -2.3793 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5924 -1.0211 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3829 0.0410 -2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1658 -1.7460 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 62 1 0 0 0 0
3 18 1 0 0 0 0
3 36 1 0 0 0 0
4 25 1 0 0 0 0
4 33 1 0 0 0 0
5 24 1 0 0 0 0
5 39 1 0 0 0 0
6 22 2 0 0 0 0
7 33 2 0 0 0 0
8 35 1 0 0 0 0
8 43 1 0 0 0 0
9 38 1 0 0 0 0
9 41 1 0 0 0 0
10 35 2 0 0 0 0
11 36 2 0 0 0 0
12 39 2 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
17 23 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 30 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 34 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 33 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 35 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 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
34 37 1 0 0 0 0
34 38 2 0 0 0 0
36 40 1 0 0 0 0
37 41 2 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
39 42 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
41 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
43 81 1 0 0 0 0
43 82 1 0 0 0 0
43 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1S,3S,5R,7S,8R,9R,10R,11R,12S,16S)-5,10-diacetyloxy-12-(furan-3-yl)-9-hydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate
4.2 InChl
InChI=1S/C31H40O12/c1-15-24(36)31(37)26(41-17(3)33)29(7)25(18-9-10-39-14-18)42-23(35)13-30(15,29)43-21-12-20(40-16(2)32)27(4,5)19(28(21,31)6)11-22(34)38-8/h9-10,14-15,19-21,25-26,37H,11-13H2,1-8H3/t15-,19+,20-,21+,25+,26-,28-,29-,30+,31+/m1/s1
4.3 InChlKey
HLQOWVLNRDTIQA-SWMFRLRVSA-N
4.4 Canonical SMILES
C[C@@H]1C(=O)[C@@]2([C@@H]([C@@]3([C@@]1(CC(=O)O[C@H]3C4=COC=C4)O[C@@H]5[C@]2([C@H](C([C@@H](C5)OC(=O)C)(C)C)CC(=O)OC)C)C)OC(=O)C)O
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
