3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 1 0 0 0 0 0999 V2000
3.7847 -1.0999 0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9607 2.9770 1.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7011 -1.6713 -0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1644 0.5408 -1.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 -0.6647 0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9630 0.5500 0.7586 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4769 0.5386 0.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3156 -0.6348 1.0984 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9083 -0.8977 -0.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7790 -2.0321 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2093 1.9182 0.6107 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9573 0.7193 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 -1.9643 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 -1.6113 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4335 -1.0652 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 1.9278 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7318 1.4941 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4738 -0.7669 -0.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1351 0.6390 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 -0.5246 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3530 1.0382 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 -0.8730 2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 1.1609 -1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1052 1.7155 -0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9664 0.2546 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7797 -0.2288 -0.2384 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2796 -1.5005 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6297 -2.1316 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 1.2222 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1305 -0.7070 0.2091 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3513 -0.3966 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9661 2.0912 -1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7157 -0.4390 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2291 0.4219 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 0.4097 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4359 -1.0561 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3832 -2.5744 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5663 -2.6934 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 2.1625 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 -2.9557 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5378 -1.7633 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 -2.3874 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 -2.1581 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 1.9739 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 2.8526 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8729 1.4933 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8225 2.5281 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4039 -0.9171 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -0.4846 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 0.3793 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1711 -1.3734 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3462 0.3231 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 1.9884 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3925 1.2240 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 -1.9094 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1044 -0.6737 3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 -0.2294 3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6644 0.6606 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 2.0885 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 2.6194 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6850 -0.3026 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2732 1.9034 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6469 1.2682 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9574 -2.4706 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2502 -0.7829 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3358 -1.6062 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6883 -2.2339 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0973 -1.8637 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -3.1144 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 3.8062 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2182 -0.8615 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9586 2.4674 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6774 2.8813 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1490 1.2419 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4335 -0.8547 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0486 0.5671 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7524 -1.0581 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1279 0.3223 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3923 0.1338 -2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1263 1.4826 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 26 1 0 0 0 0
2 11 1 0 0 0 0
2 70 1 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 25 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 23 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 29 1 0 0 0 0
24 32 1 0 0 0 0
24 60 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 61 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(2R)-3,3-dimethyloxiran-2-yl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
4.2 InChl
InChI=1S/C30H46O4/c1-16-13-19(25-27(4,5)34-25)33-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31H,9-15H2,1-8H3/t16-,18+,19+,20+,21+,24+,25-,28+,29+,30+/m1/s1
4.3 InChlKey
ZMEUSLGYHAOCDR-SLGDLKFASA-N
4.4 Canonical SMILES
CC1CC(OC2C1=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)C6C(O6)(C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H](O[C@@H]2C1=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)O)[C@@H]6C(O6)(C)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
