3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
1.7873 -0.7342 -0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5061 0.7814 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7893 -1.3965 -1.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 -2.8127 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2898 -1.8432 2.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 0.8334 2.5777 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7082 3.0964 -0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 2.6393 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1681 -1.4376 0.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9603 2.5844 1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4755 -0.6147 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 -0.2751 -2.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1892 -0.5931 -0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5524 -1.4384 0.9549 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0117 -1.2119 1.3541 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3219 0.2804 1.4741 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8999 1.0042 0.1911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3952 0.9809 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7386 0.5588 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3515 0.5043 -2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 -1.9448 -2.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 -0.8081 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 2.5111 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 1.3062 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0183 -1.4876 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9054 0.6381 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0436 -0.7463 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 1.3782 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1907 0.5830 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2055 -0.7373 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3726 -1.5986 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2551 -0.1422 -3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 -0.9980 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8816 -1.2243 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6724 -1.6726 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3864 0.4325 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 0.6195 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4194 1.8649 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 1.1784 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4131 0.2690 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 1.4465 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0164 0.7277 -3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 -2.1568 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3437 -2.7863 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 -1.9525 -3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1643 2.7508 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4988 2.9559 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 -3.0334 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 -2.5581 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 -1.6786 2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6562 0.8459 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8544 4.0546 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 3.0346 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0208 1.1003 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7787 -2.0848 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1799 -1.0250 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0611 -2.3759 2.0563 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 13 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 48 1 0 0 0 0
5 15 1 0 0 0 0
5 50 1 0 0 0 0
6 16 1 0 0 0 0
6 51 1 0 0 0 0
7 23 1 0 0 0 0
7 52 1 0 0 0 0
8 24 1 0 0 0 0
8 53 1 0 0 0 0
9 27 1 0 0 0 0
9 30 1 0 0 0 0
10 28 2 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-hydroxy-7-methyl-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(29-11)21(2,3)31-20-19(27)18(26)17(25)13(7-22)30-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14-,17+,18+,19-,20+/m0/s1
4.3 InChlKey
KHWKLNXMSVVKCH-TULYMBKGSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)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
