3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 62 0 1 0 0 0 0 0999 V2000
4.1298 -0.1351 -0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 -1.3092 -1.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5677 -0.5147 0.8544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2242 1.5759 -1.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -0.0922 1.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1883 2.2259 0.5943 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7673 0.7748 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1673 1.5825 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5079 3.3707 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 0.7181 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 -1.2886 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 -0.5970 2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3334 1.2357 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 -0.3964 -0.4412 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8039 -2.4448 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 4.0861 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 4.3457 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7726 0.5190 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6349 -1.8048 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4416 -2.8711 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 -2.7941 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 0.2609 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 -2.4020 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 -3.8678 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1685 0.4196 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2464 -0.5971 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0942 2.6545 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0586 1.4834 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 0.1374 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 2.3365 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0606 0.9513 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6687 2.9821 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3840 1.5804 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 1.0809 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 -1.3991 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 0.2128 2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 -0.9934 3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 1.1666 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 -2.1560 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5101 -3.2774 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 4.4716 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 4.9384 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 3.4366 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 4.5777 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 5.2942 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 3.9783 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 0.6275 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 -1.7211 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -2.2804 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 -3.7764 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6586 -2.9481 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3026 1.2562 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6644 0.3622 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9524 -0.3253 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 -1.6981 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0830 -4.8290 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 -3.5240 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1348 -4.0393 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 -0.8415 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8496 -1.4351 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6342 -0.9422 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0652 -0.1406 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 25 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 59 1 0 0 0 0
4 25 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 2 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 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
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4E,8R,9E,11S)-8-hydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-4,9-dien-1-yl]methyl acetate
4.2 InChl
InChI=1S/C22H36O4/c1-16(2)19-9-12-21(5,15-26-18(4)23)20(24)14-17(3)8-7-11-22(6,25)13-10-19/h8,10,13,16,19,25H,7,9,11-12,14-15H2,1-6H3/b13-10+,17-8+/t19-,21-,22-/m1/s1
4.3 InChlKey
BHSGVCGSYDQSIG-WTHLIIFUSA-N
4.4 Canonical SMILES
C/C/1=C\CC[C@@](/C=C/[C@@H](CC[C@](C(=O)C1)(C)COC(=O)C)C(C)C)(C)O
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
