3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
0.6652 0.1642 -1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 0.7377 2.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 3.3536 -0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7597 3.7607 0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 2.7189 2.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8116 2.8341 -1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9104 1.6454 -0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 -5.1057 1.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 -0.2647 0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 0.4226 -2.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3844 1.0987 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6586 -2.9175 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 -4.0569 0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 0.1710 -0.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2980 1.2317 1.0660 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9818 0.8120 -0.7288 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2249 2.4482 0.8706 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5105 1.8157 0.3174 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1312 1.4308 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9277 -1.2549 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4065 0.8113 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9662 -0.1636 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4303 2.8428 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 2.1368 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 -2.3004 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 -1.5035 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6576 0.8708 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0734 -0.5976 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7630 -0.6251 -2.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3908 2.2029 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 1.5738 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3257 -3.5948 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 -2.7975 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9773 -1.4931 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 -1.5207 -3.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3022 -3.8432 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7740 -1.9546 -2.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6388 4.8049 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 3.4207 3.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9791 1.1129 -0.1632 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2952 1.2993 -0.9203 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8216 -1.1081 -0.9915 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6436 -6.1276 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1711 -0.9434 -1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5998 -2.5425 -0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2812 -2.6933 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5775 1.6875 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 1.4162 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 2.9968 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 1.3133 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3186 0.9118 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9615 3.8488 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 -2.1511 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5295 -0.7166 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 0.3849 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2813 -0.2516 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 -0.2971 -3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2085 2.7489 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 -4.3599 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8519 -2.9848 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 -1.8285 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5082 -1.8806 -4.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4781 -2.6514 -2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5930 4.3841 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1728 5.3856 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8231 5.4660 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 3.8336 4.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3058 4.2697 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8151 2.7459 3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 1.6566 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3251 2.3247 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0207 -0.8165 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 -5.9469 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8083 -6.2641 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9257 -7.0661 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2174 -1.5472 -2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0066 -1.2429 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6318 -3.2278 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 -2.3995 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 -2.1040 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4663 2.7731 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8488 1.2607 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3832 1.4762 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 -3.8317 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 -4.1237 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 51 1 0 0 0 0
3 17 1 0 0 0 0
3 52 1 0 0 0 0
4 23 1 0 0 0 0
4 38 1 0 0 0 0
5 24 1 0 0 0 0
5 39 1 0 0 0 0
6 23 2 0 0 0 0
7 31 1 0 0 0 0
7 40 1 0 0 0 0
8 36 1 0 0 0 0
8 43 1 0 0 0 0
9 40 1 0 0 0 0
9 42 1 0 0 0 0
10 41 1 0 0 0 0
10 44 1 0 0 0 0
11 41 1 0 0 0 0
11 47 1 0 0 0 0
12 45 1 0 0 0 0
12 84 1 0 0 0 0
13 46 1 0 0 0 0
13 85 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
18 23 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
24 30 2 0 0 0 0
25 32 1 0 0 0 0
25 53 1 0 0 0 0
26 33 2 0 0 0 0
26 54 1 0 0 0 0
27 31 2 0 0 0 0
27 55 1 0 0 0 0
28 34 1 0 0 0 0
28 56 1 0 0 0 0
29 35 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
32 36 2 0 0 0 0
32 59 1 0 0 0 0
33 36 1 0 0 0 0
33 60 1 0 0 0 0
34 37 2 0 0 0 0
34 61 1 0 0 0 0
35 37 1 0 0 0 0
35 62 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
42 72 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
45 46 1 0 0 0 0
45 78 1 0 0 0 0
46 79 1 0 0 0 0
46 80 1 0 0 0 0
47 81 1 0 0 0 0
47 82 1 0 0 0 0
47 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
4.2 InChl
InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31-,32-,33+,34+/m1/s1
4.3 InChlKey
GVKXFVCXBFGBCD-QKDMMWSPSA-N
4.4 Canonical SMILES
COC1C(OC(CO1)C(CO)O)OC2=CC3=C(C(=C2)OC)C4(C(C(C(C4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O
4.5 lsomeric SMILES
CO[C@H]1[C@@H](O[C@H](CO1)[C@@H](CO)O)OC2=CC3=C(C(=C2)OC)[C@@]4([C@@H]([C@@H]([C@H]([C@@]4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O
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
