3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
4.0227 -1.1034 -0.9508 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5580 0.7997 -2.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 4.9049 -0.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1873 2.6725 -0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 2.8548 0.8020 N 0 0 2 0 0 0 0 0 0 0 0 0
1.3944 -2.8428 -0.3295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4595 -1.6841 0.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5347 -0.1879 0.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4421 -1.3767 0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7702 -2.7466 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 -0.3156 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7542 -4.2329 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 0.9429 0.0247 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0914 -1.9359 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 -2.7831 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 -4.4058 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7272 -3.2922 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 0.2541 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 2.2139 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 -1.0626 2.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 4.0458 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0906 3.2081 1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 3.6895 -0.2608 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9735 2.9260 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 1.5303 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1206 0.5272 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2948 1.3890 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 -0.6357 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 0.2456 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6945 0.6525 -1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2498 -0.7611 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0803 -1.6388 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -0.3540 -2.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6496 -1.4975 -2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4277 -1.6830 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4093 -0.0568 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2758 -1.3877 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 -3.4943 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6509 -3.0047 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 0.4776 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2291 -0.1491 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 -4.3886 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 -5.0321 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2312 1.1542 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 -1.8523 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6269 -2.8785 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 -3.6025 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2685 -5.3729 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0764 -4.4331 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6232 -3.3541 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0633 -3.4407 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9151 1.9851 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3674 2.8984 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5247 -1.3254 3.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 -0.0614 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 4.6600 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 4.7000 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 3.7947 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9009 3.8007 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 2.3256 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 3.1144 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5285 2.0075 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 3.5582 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 5.3517 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1065 2.1666 2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3223 0.1365 3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1503 1.5325 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7913 -1.6466 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6184 -2.5416 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -0.2453 -3.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -2.2812 -3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 64 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 20 2 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 31 2 0 0 0 0
29 66 1 0 0 0 0
30 33 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
32 34 1 0 0 0 0
32 69 1 0 0 0 0
33 34 2 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,4aR,8aR,9aR)-3-[[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C29H37NO4/c1-19-8-7-13-29(2)15-27-23(14-25(19)29)24(28(32)34-27)17-30(3)16-21(31)18-33-26-12-6-10-20-9-4-5-11-22(20)26/h4-6,9-12,21,23-25,27,31H,1,7-8,13-18H2,2-3H3/t21-,23+,24-,25+,27+,29+/m0/s1
4.3 InChlKey
AYWGUJVWIMXXNN-BDTCSUMSSA-N
4.4 Canonical SMILES
C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3CN(C)C[C@@H](COC4=CC=CC5=CC=CC=C54)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
