3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
0.9571 -0.3654 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 0.6611 -0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 -1.7434 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5367 -3.2014 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 -1.6676 -2.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 1.9848 -0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 -1.9588 2.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3071 -1.2786 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 2.3057 0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 2.8550 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3058 -2.2942 1.6600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7101 -2.5443 0.5264 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 -1.0394 -0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4754 -0.3005 -0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5023 -1.4209 0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3554 -2.3965 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 -1.1116 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7628 -0.0382 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3590 -0.4251 -2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -1.1822 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 0.7132 -0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9219 -0.2816 -3.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 0.0050 0.3509 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4139 0.0174 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9325 -2.9178 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 1.9340 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 0.5358 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9094 0.6207 2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2141 0.7648 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9272 2.8365 -1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4093 2.9675 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5650 1.6577 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7328 1.7425 2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5887 1.1527 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 2.2611 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9212 -2.3443 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7919 0.8781 3.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 4.2376 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3660 -3.6181 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 1.9988 3.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 0.1681 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 -3.3764 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 0.8588 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2425 0.2976 -4.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8907 0.2243 -3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 -1.2652 -4.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 -0.0848 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 -3.8130 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 -2.8287 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4254 -3.0560 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 0.1034 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6610 0.2326 3.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8556 1.0075 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 2.4688 -2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 3.8415 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0176 2.8898 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8252 2.0588 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1181 2.2129 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5146 1.7103 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7022 3.1340 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2888 -0.0925 3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4974 0.8123 3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9327 4.7411 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4977 4.8892 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 4.0276 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4555 -3.6307 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 -4.4679 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 -3.7105 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 1.8182 4.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 2.9681 3.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0378 2.0673 2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 20 2 0 0 0 0
8 23 1 0 0 0 0
8 36 1 0 0 0 0
9 26 2 0 0 0 0
10 31 2 0 0 0 0
11 36 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 29 1 0 0 0 0
23 47 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
27 32 1 0 0 0 0
27 51 1 0 0 0 0
28 33 2 0 0 0 0
28 52 1 0 0 0 0
29 34 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 38 1 0 0 0 0
32 35 2 0 0 0 0
32 57 1 0 0 0 0
33 35 1 0 0 0 0
33 58 1 0 0 0 0
34 37 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
36 39 1 0 0 0 0
37 40 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 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-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate
4.2 InChl
InChI=1S/C28H31NO11/c1-7-8-14-20(37-16(3)30)22(38-17(4)31)21-15(2)23(33)27(40-21)25(39-18(5)32)28(36-6,29-26(27)35)24(34)19-12-10-9-11-13-19/h8-14,20,22,25H,7H2,1-6H3,(H,29,35)/b14-8-/t20-,22-,25+,27+,28+/m0/s1
4.3 InChlKey
AFWXQNFPAMXIOP-YLEXTUNJSA-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)OC(=O)C)C)OC(=O)C)OC(=O)C
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)OC(=O)C)C)OC(=O)C)OC(=O)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
