3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-3.6386 -0.4597 0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5132 0.4484 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4122 -0.5678 -1.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7861 -2.1905 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 -0.4231 0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6466 0.4172 -0.5574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0754 0.4000 -0.7755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2838 -0.4003 -0.2059 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1041 -0.8502 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7880 -1.8791 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2412 -2.0658 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6479 -1.0792 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3271 -1.0359 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 1.0493 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 1.6637 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 0.2370 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 1.7465 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4939 -0.0417 0.8456 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9641 1.2162 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2591 0.4725 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 -1.0379 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5354 1.4583 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1416 2.0263 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 0.2960 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 2.3848 0.1794 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1858 -1.9233 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0444 -1.8011 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2234 1.8695 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 0.5246 0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0974 3.0187 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 -0.0258 -0.5793 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6747 -1.1265 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2916 -0.5878 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7770 -1.7336 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 -0.1644 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8655 -0.6479 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 -2.5890 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 -2.2209 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 -2.9770 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 -2.2403 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 -1.1932 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 -2.0208 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 1.9829 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 2.5169 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 1.2504 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3584 0.3219 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8080 -0.3466 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 2.5105 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 0.0901 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0652 -0.4524 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3369 0.6514 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 1.2921 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2465 -2.0966 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 -0.5355 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5781 -0.9852 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3950 1.2689 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1297 2.3753 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2444 3.0127 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5063 3.1624 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0251 -1.4577 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2687 -2.0730 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 -2.9176 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5928 -2.7965 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1320 -1.9231 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7343 -1.2329 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 1.7435 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 2.6255 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9434 0.6957 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 3.3701 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5324 2.3227 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7667 3.8829 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5886 0.7839 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1484 0.1727 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9269 -1.3473 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5291 -0.3443 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9055 0.2995 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4870 -0.9709 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3333 -2.5038 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3589 -2.2339 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2948 -2.8610 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 29 1 0 0 0 0
2 24 2 0 0 0 0
3 31 1 0 0 0 0
3 73 1 0 0 0 0
4 32 1 0 0 0 0
4 80 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 17 1 0 0 0 0
7 35 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 24 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 2 0 0 0 0
14 23 1 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 2 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
19 25 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,6S,8R,13S,14S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-17-one
4.2 InChl
InChI=1S/C30H46O4/c1-17-15-19(25(32)27(4,5)33)34-20-16-30(8)18(24(17)20)9-10-22-28(6)13-12-23(31)26(2,3)21(28)11-14-29(22,30)7/h9-10,17,19-22,25,32-33H,11-16H2,1-8H3/t17-,19+,20+,21+,22+,25-,28+,29+,30+/m1/s1
4.3 InChlKey
ZQFQEWOYCZTQFY-OZBSICFQSA-N
4.4 Canonical SMILES
CC1CC(OC2C1=C3C=CC4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)C(C(C)(C)O)O
4.5 lsomeric SMILES
C[C@@H]1C[C@H](O[C@@H]2C1=C3C=C[C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)[C@H](C(C)(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
