3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-5.0617 -2.2025 -0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 -3.5168 -1.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9096 4.6132 -0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 1.5343 -0.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 -0.0589 0.0334 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2637 -0.7329 0.8554 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3475 -2.2889 0.7422 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0104 1.4597 0.4758 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7678 -0.7865 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6074 0.0000 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9669 -2.9163 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8344 -2.3020 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -0.1416 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5047 1.4862 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3585 2.1455 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 2.2270 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3490 -2.8741 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 -2.7562 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 3.3307 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5729 3.2311 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 4.0832 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6514 -2.5639 -2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1271 3.6715 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7895 5.3596 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 2.4585 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0881 5.6371 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8447 0.3662 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -0.6094 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 -1.8387 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2815 -1.8630 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1414 -2.9513 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9218 -2.9999 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7816 -4.0882 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1719 -4.1125 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 -0.5525 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8572 1.4431 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -0.5593 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 -0.4403 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 -0.4308 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9370 -0.0448 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9822 -4.0001 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7288 -2.7866 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1159 -2.7350 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 -2.5684 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 0.3151 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 -1.1628 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 0.3814 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 1.6003 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 1.9727 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 2.6138 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 1.5629 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 -2.5705 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3388 -3.9709 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 -2.5720 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 2.9107 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 4.0384 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7923 3.7461 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 3.6491 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6177 -2.0588 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8146 -3.6448 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0144 -2.2341 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 5.9997 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7312 2.7602 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1866 1.9406 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 6.4742 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 1.2439 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7640 0.6702 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 -0.1437 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8443 -0.1195 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2943 -0.9111 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8764 -1.0016 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0575 -2.9435 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0041 -3.0187 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1978 -4.9543 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6703 -4.9977 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 25 1 0 0 0 0
4 27 1 0 0 0 0
4 66 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 71 1 0 0 0 0
31 33 2 0 0 0 0
31 72 1 0 0 0 0
32 34 2 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[(2-phenylethylamino)methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
4.2 InChl
InChI=1S/C30H41NO3/c1-22-11-14-27-29(2,17-8-18-30(27,3)28(32)33-4)25(22)13-12-24-16-20-34-26(24)21-31-19-15-23-9-6-5-7-10-23/h5-7,9-10,16,20,25,27,31H,1,8,11-15,17-19,21H2,2-4H3/t25-,27+,29+,30-/m0/s1
4.3 InChlKey
MFEOQXMSDXDLHC-AJMMAXIBSA-N
4.4 Canonical SMILES
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=C(OC=C3)CNCCC4=CC=CC=C4)(C)C(=O)OC
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
