3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
0.6317 0.4980 0.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6451 1.6986 0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 3.3877 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1372 0.7172 -2.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 3.6065 -1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -0.1272 2.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 -0.1508 2.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -2.0593 0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 0.7481 -1.2945 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 1.5651 -0.3674 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2440 2.0479 0.4780 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3693 1.1036 0.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7016 0.9709 -1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0289 2.5728 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 0.9378 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2748 2.1324 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 -0.1425 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8097 -0.0110 1.2521 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5264 2.9164 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 -1.4091 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9510 -1.4096 0.6160 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0023 2.0418 1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 -2.2413 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 -1.7011 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4870 -1.3881 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -3.4270 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7109 -2.8870 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7903 -1.4921 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8233 -3.7500 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 -1.6426 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1458 -3.1065 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 2.0295 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7005 0.3330 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 0.4174 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 3.4064 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3756 3.8758 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3442 2.3984 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8474 3.1164 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 -2.0355 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 2.6806 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 2.6079 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2910 1.1576 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 -0.7284 3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9456 -1.9972 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9394 -1.0347 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 -1.2660 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3231 -2.0374 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7772 -4.0989 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7658 -3.1384 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0900 -1.4740 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1871 -4.6733 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7867 -1.1779 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 -1.1036 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9589 -3.1919 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4451 -3.6511 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2657 -3.6042 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 17 2 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
4.2 InChl
InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5-/t14-,15-,19+,21+,22+/m0/s1
4.3 InChlKey
SLYDIPAXCVVRNY-UOWMTANKSA-N
4.4 Canonical SMILES
CCC=CC(C(C1=C(C(=O)C2(O1)C(C(NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O
4.5 lsomeric SMILES
CC/C=C\[C@@H]([C@@H](C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O
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
