3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
2.3551 0.9286 -2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3314 -2.6201 -0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 0.9549 0.0836 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9931 -0.6321 0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4926 -0.3923 -0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8166 0.6644 -0.1945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2147 2.1478 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 0.8412 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 0.5673 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 1.9014 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 1.2634 -0.7296 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9498 -0.1088 1.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6202 -1.8205 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 -1.5941 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 -1.5259 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 0.4515 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8777 -0.6914 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 -1.0038 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1303 -1.9692 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0447 1.7854 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8895 0.5681 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8009 0.2842 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 -0.3351 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 0.8151 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 2.4195 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 3.0316 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0968 0.4669 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.8155 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 1.8088 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 2.7997 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7448 2.3257 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 -0.0815 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 -2.7662 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4196 -1.6955 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9554 -1.9102 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2656 -2.1934 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9496 -0.8420 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7748 -0.5313 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8749 -0.1492 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 -1.7527 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 -1.4640 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4863 -2.7789 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 -2.2799 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6645 1.9221 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1307 1.6503 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8776 2.7162 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9827 0.6582 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6551 -0.3477 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 1.4119 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6624 1.4937 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1606 0.7341 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4992 -0.3051 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 14 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 22 2 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one
4.2 InChl
InChI=1S/C20H30O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13,15-17,22H,1,5-11H2,2-4H3/t13-,15-,16+,17-,19-,20-/m1/s1
4.3 InChlKey
UZNMRHPFFCKMCN-DRWSJJBTSA-N
4.4 Canonical SMILES
C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2C(=O)C[C@H](C3)C(=C)[C@H]4O)(C)C
4.5 lsomeric SMILES
-
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
