3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
0.2333 -3.5280 0.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2853 -1.2711 1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 -0.3264 -1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 -0.8057 -2.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 2.8782 1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 2.5656 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 4.1462 -0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 -0.8694 -3.7085 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9021 0.5929 0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -0.2313 1.4457 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9560 -1.3181 1.6352 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6932 -2.2655 0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7227 0.8701 0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1163 -1.6115 -0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0134 -2.6638 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 0.9020 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 -0.6891 2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8146 -1.5225 0.2964 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2832 -1.0444 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4782 -1.7446 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 -1.4461 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 -0.5317 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4606 0.3638 2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5262 2.2812 0.9494 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3771 -0.1942 -0.2961 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9860 1.7143 -2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0327 1.5290 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7550 -2.7203 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4025 -1.4448 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 3.1122 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 0.3038 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 -0.8662 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 1.2277 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9575 -0.0527 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2362 1.3700 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5624 3.2905 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 -1.9845 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 0.5620 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0646 -2.0873 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 -3.0646 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 -3.5229 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4528 0.3532 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2637 -0.6629 3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5477 -2.4528 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 -0.9854 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 0.8772 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 1.0535 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7702 -0.4271 3.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 2.2905 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 0.5943 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 1.4852 -3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 1.4803 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 2.7899 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4413 1.2744 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7615 1.1384 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 2.6144 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8883 -3.8465 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6929 -2.6240 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0113 -2.8128 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 -3.6703 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4854 -1.6182 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6967 3.7356 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 1.7288 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3357 -0.7180 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8560 1.9538 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5287 2.7884 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 4.3056 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 3.3182 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 57 1 0 0 0 0
2 19 2 0 0 0 0
3 25 1 0 0 0 0
3 32 1 0 0 0 0
4 22 2 0 0 0 0
5 24 1 0 0 0 0
5 62 1 0 0 0 0
6 30 1 0 0 0 0
6 36 1 0 0 0 0
7 30 2 0 0 0 0
8 32 2 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 25 1 0 0 0 0
18 28 1 0 0 0 0
20 29 2 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 30 1 0 0 0 0
24 49 1 0 0 0 0
25 31 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-[(1S,2R,5R,6R,11R,13S,16S)-6-(furan-3-yl)-11-hydroxy-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-16-yl]-2-hydroxyacetate
4.2 InChl
InChI=1S/C27H32O9/c1-24(2)19(18(29)23(32)34-5)26(4)15-6-8-25(3)16(27(15,33)11-14(20(24)30)21(26)31)10-17(28)36-22(25)13-7-9-35-12-13/h7,9-10,12,14-15,18-19,22,29,33H,6,8,11H2,1-5H3/t14-,15+,18+,19-,22-,25+,26+,27+/m0/s1
4.3 InChlKey
FCNXONSFUSUPIZ-JPJIMROCSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H]3[C@@]4([C@H](C(C(=O)[C@@H](C4=O)C[C@@]3(C1=CC(=O)O[C@H]2C5=COC=C5)O)(C)C)[C@H](C(=O)OC)O)C
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
