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
1.1543 -0.0145 -2.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 -0.7162 0.5922 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4413 2.6288 0.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8276 -1.7316 1.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1243 -1.3012 0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1059 2.1797 -0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 1.2159 1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3136 0.3563 0.8043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6653 -1.8544 -1.3448 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5974 -1.1119 -1.7173 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7888 -1.0312 -2.0109 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8321 -0.1824 -0.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2191 -0.3788 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 -1.9098 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -0.4325 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 -0.0388 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 -1.1452 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0399 1.0137 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 0.8372 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8993 -0.9593 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6382 1.3905 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2494 -0.8272 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9919 -0.5918 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 1.1459 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8036 0.6760 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 0.2255 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2232 3.2916 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 -2.7772 2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0995 -2.1613 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1337 3.3936 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3662 1.5381 2.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1737 -0.7273 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 -2.8687 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4458 -1.7862 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 -1.6802 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 0.8205 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 0.5162 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2900 -1.0359 -3.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 -2.0068 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 -2.7565 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1660 -2.1351 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5740 1.7328 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7466 1.3597 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -1.7673 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 2.7459 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 4.2599 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 3.5010 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6182 -3.4002 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 -3.4248 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 -2.3857 2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3291 -2.9301 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9207 -1.5878 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0734 -2.6517 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5760 3.2281 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1238 3.8027 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7497 4.1162 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2278 1.3711 3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0923 2.5948 2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 0.9077 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8045 -1.2897 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3034 -1.3914 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1525 -0.3115 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 31 1 0 0 0 0
8 26 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 14 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
18 24 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
4.2 InChl
InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21-,22+/m0/s1
4.3 InChlKey
HRLFUIXSXUASEX-WWLNLUSPSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC
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 |
| 石上柏 |
Selaginella Doederleinii Hieron |
- |
7. 相关靶点
8. 相关疾病
