3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 63 0 1 0 0 0 0 0999 V2000
4.2640 0.5688 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4716 1.1752 0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7835 0.5926 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 -0.7451 -0.3565 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8716 -1.9637 -0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2859 -1.4628 -0.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8068 0.4523 0.2345 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4400 -0.7959 0.1470 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2705 0.0742 -0.1946 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7480 -2.3284 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2012 -1.9752 -0.4062 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1667 0.5230 -0.2878 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6934 -1.8894 -0.5866 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1533 1.7015 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 -2.7654 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6469 0.5711 0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3366 1.8084 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7284 0.6199 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 -0.6568 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 0.6526 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3535 1.8504 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2375 0.6071 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6796 0.5922 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4288 0.8327 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 -0.5967 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8330 1.9201 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5557 0.6372 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 -0.5988 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 -2.7399 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0200 -1.9108 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 -0.8968 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 -1.9412 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1080 -3.3523 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 -2.5119 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 0.4806 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0797 -2.3980 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 1.6658 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 2.6125 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2311 -2.4687 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1648 -3.8383 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 2.0908 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7580 2.6467 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4249 1.6640 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3700 0.0473 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 1.6468 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 0.5899 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 -0.0485 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2556 1.8922 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8734 2.7544 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6927 1.4113 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6676 -0.3589 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2428 1.5144 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7023 0.5304 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 -0.2454 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3168 -1.4606 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 2.7292 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9703 2.1378 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 24 1 0 0 0 0
2 24 2 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 18 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 25 2 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
4.2 InChl
InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
4.3 InChlKey
METQSPRSQINEEU-HXCATZOESA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)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
