3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
-7.2849 0.7469 1.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9311 -0.8942 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0359 -2.0535 1.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4924 -0.9522 -0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3524 0.3420 -1.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9995 -0.2640 -1.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3271 -0.5321 -0.7326 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9619 1.7180 -0.9528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4897 1.2171 -1.2289 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6510 -1.9115 -0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4098 -1.6742 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 -0.2016 0.7180 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5649 2.0686 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 1.7184 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 1.2601 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8626 -1.0902 1.0505 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8074 -2.8489 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8135 -2.4679 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 1.1199 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1460 -0.4282 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 1.5755 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 0.9965 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 1.4521 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4748 1.4873 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8934 0.8341 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 -0.3703 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7432 1.4767 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5011 -0.8966 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9820 0.9222 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3328 -0.2676 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2974 -2.0825 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5229 0.3536 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 -0.4534 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2431 -0.5211 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 2.5088 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1999 1.3970 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 -2.1016 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6258 -2.4141 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6478 -1.6778 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8442 -0.6229 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 3.0755 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 2.8117 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6411 1.4719 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8574 1.6265 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 -1.2896 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7981 -3.8237 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6339 -3.1591 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 1.4111 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 0.0248 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 1.2611 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 2.6707 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 1.2861 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3549 -0.0995 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 1.2169 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6487 2.5458 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4632 2.3990 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4981 1.7662 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3597 0.9012 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6278 -0.8791 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4419 2.4129 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6399 1.4141 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3470 -3.0005 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1071 -2.0988 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 20 2 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 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
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 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 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 29 2 0 0 0 0
27 60 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2S,3S,6R,7S,10R,11R,12R)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate
4.2 InChl
InChI=1S/C27H32O4/c1-29-27(28)21-9-8-17-14-22-18(19-10-11-20(21)25(17)26(19)22)6-4-2-3-5-16-7-12-23-24(13-16)31-15-30-23/h7-13,17-22,25-26H,2-6,14-15H2,1H3/t17-,18+,19-,20-,21-,22-,25-,26-/m0/s1
4.3 InChlKey
WUXZTXRLZQAUHL-CTTZNNTJSA-N
4.4 Canonical SMILES
COC(=O)[C@H]1C=C[C@H]2C[C@H]3[C@@H]([C@H]4[C@@H]3[C@@H]2[C@H]1C=C4)CCCCCC5=CC6=C(C=C5)OCO6
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
