3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-0.7108 -0.6801 -1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 -0.0396 2.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6250 2.4986 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4155 3.6623 -1.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7953 0.4569 2.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3665 -1.7639 -1.8724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1904 -4.4655 1.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 4.5146 0.8723 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0576 -0.2030 -0.1776 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9826 0.4125 0.8423 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8790 1.0395 -0.6987 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6811 2.0976 0.4071 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8023 1.9423 0.7732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2541 -0.1251 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -1.3550 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 0.7515 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0208 -0.7135 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0012 3.4887 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5351 -0.0716 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 -2.6221 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7428 -1.1339 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 -1.2634 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3614 0.8983 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 0.3422 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5805 -0.6291 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 -1.2211 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6025 -3.6674 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5112 -2.1792 1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6596 0.6336 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 0.0773 -2.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4449 5.8685 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9423 4.3063 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -3.4459 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8838 0.2230 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1558 0.4571 2.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 -2.3567 -3.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -5.7349 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3565 1.4221 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 1.8467 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0597 2.4250 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 0.4214 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 3.4664 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1978 -2.8360 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8055 -0.1697 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7784 -1.7008 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2371 1.2324 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6831 0.2222 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6127 -0.6429 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5009 -4.6255 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1589 -2.0020 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4966 0.7506 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 -0.2431 -3.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 5.9194 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 6.1533 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 6.5504 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 5.1348 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0533 4.3034 2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4637 3.3812 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8946 0.0174 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5351 -0.5614 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1780 0.9377 3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7912 1.0565 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 -3.2140 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9872 -2.7388 -3.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6616 -1.6165 -3.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 -6.4268 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 -6.1364 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4117 -5.6946 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 18 2 0 0 0 0
5 19 1 0 0 0 0
5 35 1 0 0 0 0
6 26 1 0 0 0 0
6 36 1 0 0 0 0
7 33 1 0 0 0 0
7 37 1 0 0 0 0
8 18 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
19 25 2 0 0 0 0
20 27 1 0 0 0 0
20 43 1 0 0 0 0
21 28 2 0 0 0 0
21 44 1 0 0 0 0
22 26 2 0 0 0 0
22 45 1 0 0 0 0
23 29 1 0 0 0 0
23 46 1 0 0 0 0
24 30 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
27 33 2 0 0 0 0
27 49 1 0 0 0 0
28 33 1 0 0 0 0
28 50 1 0 0 0 0
29 34 2 0 0 0 0
29 51 1 0 0 0 0
30 34 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
4.3 InChlKey
DAPAQENNNINUPW-IDAMAFBJSA-N
4.4 Canonical SMILES
CN(C)C(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5
4.5 lsomeric SMILES
CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 米籽兰 |
Chu-lan Tree |
Aglaia odorata |
7. 相关靶点
8. 相关疾病
