3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
3.6817 -2.4392 -0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 -3.9432 0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8049 2.3183 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7352 0.7298 -0.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9781 -1.6701 0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3290 0.7184 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8849 1.2213 -0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8785 -1.0274 -0.8320 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2358 -1.4739 -1.3503 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2606 -0.3640 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 0.0592 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1766 1.9100 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 -2.3641 -0.3286 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9270 2.4112 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0335 0.1388 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1634 3.1347 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 3.5722 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -3.0225 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 -2.2891 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 2.4776 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0422 -1.6111 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2929 -0.9832 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 0.3892 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2497 -1.7861 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 0.9708 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4088 -1.2046 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 0.1739 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3109 3.1164 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8523 0.8367 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 1.6134 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 -0.6367 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 -2.0178 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -0.8079 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 0.1266 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 -0.3688 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 0.4523 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7902 2.2206 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2142 1.5938 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 -2.9701 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5092 -0.7223 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0490 -0.1918 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 0.8732 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 3.9631 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7257 2.9211 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2506 3.9779 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 4.3899 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 -1.7639 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 -3.3114 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 1.6594 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4051 3.3649 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7643 -0.7301 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7167 -1.0413 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -2.6194 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7181 1.0133 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 -2.8604 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1587 -1.8313 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2270 2.9989 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5305 4.1641 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8045 2.8472 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6754 1.3052 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6044 1.4623 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1733 -0.1551 0.2704 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 25 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
5 51 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 30 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 31 1 0 0 0 0
9 10 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 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 20 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 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 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)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/C24H33NO4/c1-15-6-5-9-24(2)12-22-17(11-19(15)24)18(23(26)29-22)14-25-13-16-7-8-20(27-3)21(10-16)28-4/h7-8,10,17-19,22,25H,1,5-6,9,11-14H2,2-4H3/t17-,18+,19+,22-,24-/m1/s1
4.3 InChlKey
UNCXCKBXOLLLTG-HAYPCEDWSA-N
4.4 Canonical SMILES
C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3CNCC4=CC(=C(C=C4)OC)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
