3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.9824 1.6663 0.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0639 -1.5640 0.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4620 2.1472 -1.3254 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4915 -2.0967 -1.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -1.8444 1.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8955 1.9587 1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0026 0.1028 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0546 -0.0260 -0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 -0.3802 -0.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6526 0.4528 -0.3520 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4360 0.2999 0.7662 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5144 -0.2001 0.7372 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1506 1.8373 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 -1.7559 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 0.2472 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 -0.1536 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 -0.7842 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7768 0.8910 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 1.2294 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 -1.1547 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8902 1.1804 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9371 -1.1114 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0646 -0.8331 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1408 0.9343 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6626 0.1491 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7209 -0.0669 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5178 1.9075 -2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6201 -3.1274 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9457 -3.0272 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0132 3.1219 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 -0.3819 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 0.4303 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 -0.1393 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3449 0.2632 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8981 2.4635 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 2.3592 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -2.3692 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2369 -2.3003 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 -1.5528 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 1.6744 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 2.0350 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9217 -1.9379 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3816 -0.6516 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2769 -0.7980 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1009 1.0065 -2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 1.8092 -3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0075 2.7623 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2288 -3.8251 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8519 -2.7353 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1944 -3.6994 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9708 -3.5035 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4003 -2.8004 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5972 -3.7214 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4768 2.8738 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6500 3.8428 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0308 3.5763 0.1316 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 43 1 0 0 0 0
8 26 1 0 0 0 0
8 44 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 31 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 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 39 1 0 0 0 0
18 24 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 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
4. 国际命名与标识
4.1 IUPAC Name
4-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3
4.3 InChlKey
KOWMJRJXZMEZLD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红花 |
Safflower |
Flos Carthami |
7. 相关靶点
8. 相关疾病
