3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
3.4172 2.5509 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4678 -0.7575 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3621 0.1696 -2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 0.8049 1.1654 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5061 0.5370 -0.3467 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2357 1.9292 -0.9077 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0331 2.3296 1.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7791 -0.7510 -0.6613 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8019 -0.1824 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 2.7353 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 3.2012 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 -1.9055 -0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3576 -1.6446 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 0.5650 2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2752 2.0312 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9611 -3.2542 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 -4.3816 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 -3.5000 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5137 -0.2672 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 -0.3560 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 0.0669 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 0.0391 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5190 -0.8032 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2792 0.8555 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 -0.8291 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5468 0.8297 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8005 -0.0126 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 0.3360 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 2.6678 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7440 -0.8714 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 -0.0784 2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 0.0303 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8385 3.6158 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 2.1574 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 4.2569 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 3.1254 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 -1.9770 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 -2.2707 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 -1.9807 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 1.0246 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 0.9712 3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 -0.4899 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 1.5278 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3586 3.0788 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 1.6059 -2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1875 -3.2564 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 -5.3563 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3203 -4.3223 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 -4.3757 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 -2.8417 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 -4.5224 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9640 -3.3829 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 -0.7498 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 0.4776 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7666 -1.4702 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0993 1.5192 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 -1.4881 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3364 1.4654 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7877 -0.0335 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
24 56 1 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3R,4S,7R,8S)-1,7-dimethyl-4-propan-2-yl-11-oxatricyclo[6.2.1.02,7]undecan-3-yl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C24H32O3/c1-16(2)18-12-14-23(3)19-13-15-24(4,27-19)22(23)21(18)26-20(25)11-10-17-8-6-5-7-9-17/h5-11,16,18-19,21-22H,12-15H2,1-4H3/b11-10+/t18-,19-,21+,22+,23-,24+/m0/s1
4.3 InChlKey
RFPFUPCCKCHQLQ-ULGXZQJGSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1CC[C@]2([C@@H]3CC[C@]([C@@H]2[C@@H]1OC(=O)/C=C/C4=CC=CC=C4)(O3)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
