3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
3.4500 -1.1897 -2.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7409 -2.4791 0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 1.2388 -0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 -1.2156 2.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 1.6110 -0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 -0.3511 -0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 2.0681 1.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 3.2219 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 -1.3137 -1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9066 0.0138 -0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4548 -1.2970 -1.2786 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5403 -0.3602 0.0044 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9039 -2.0469 -0.0719 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0305 0.3669 0.3174 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2519 -1.9015 -2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7233 -0.9768 0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8381 -1.4511 1.0916 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7372 1.1051 -1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 -0.9447 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 0.8985 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 -1.4501 -0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3831 -2.1720 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5832 -2.1628 0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6712 2.0368 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7542 -2.9023 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3892 2.7694 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 2.8920 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -0.4112 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0985 3.4177 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6849 0.8382 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0905 0.5397 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8607 1.8453 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0269 -0.2372 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 -2.9313 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 0.8309 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 -1.4261 -3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 -2.9772 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7512 -0.9802 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 -0.9694 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9559 0.8605 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 1.2485 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4985 2.0726 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0874 -1.8165 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 -0.2394 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7612 0.6196 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 1.5441 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 -2.1923 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2575 -2.7277 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 -0.4676 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 -2.1989 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 -3.4790 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 -3.6031 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3956 2.2591 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1847 3.5330 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 3.5273 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 2.6594 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9538 3.9855 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4094 4.0840 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7426 1.4009 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1446 1.4716 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6347 -0.0720 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8773 1.6457 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9388 2.4019 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3651 2.4886 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5924 -1.2297 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0306 -0.3817 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4256 0.2919 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 49 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 24 2 0 0 0 0
8 26 2 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
4.3 InChlKey
BXFOFFBJRFZBQZ-QYWOHJEZSA-N
4.4 Canonical SMILES
CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
4.5 lsomeric SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=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
