3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-1.3398 -1.8580 -0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1998 -4.8090 0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 -5.2482 1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 -1.6920 -1.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 -0.8475 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0781 -2.7443 1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 1.9106 1.9928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 -2.7731 -1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0288 1.5670 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2310 2.8675 1.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 0.6321 -2.3487 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1079 5.2653 -0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3812 5.3637 1.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 -2.6548 -0.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8176 -4.0439 0.1636 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0353 -3.9498 1.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4532 -1.9190 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 -2.9966 0.5133 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4508 -1.6668 0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7106 -2.8639 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7197 -0.4066 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 0.0505 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 -0.5701 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7683 -1.8076 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 1.2230 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 0.5040 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3812 -0.0684 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8575 1.7323 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7654 1.0843 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 1.2439 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9100 1.1427 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3958 2.6225 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7753 2.5213 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 2.9277 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0182 3.2612 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8952 0.8407 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 4.6983 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1631 1.4610 -3.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 -4.5994 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -3.6505 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -2.4471 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1961 -1.9918 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5921 -3.4532 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1158 -1.1430 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 -3.7522 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 -2.9872 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3241 0.0719 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 -0.0031 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 -5.1200 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8980 -5.5520 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6458 -2.3317 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0450 -0.6120 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 0.5720 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8129 3.2210 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 2.9998 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1545 3.0677 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 3.2734 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 3.7755 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 2.5464 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5267 0.8435 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 -0.1711 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8571 1.3639 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7475 0.8086 -4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 2.1936 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 1.9240 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0180 6.2341 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 49 1 0 0 0 0
3 16 1 0 0 0 0
3 50 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 18 1 0 0 0 0
6 51 1 0 0 0 0
7 25 1 0 0 0 0
7 34 1 0 0 0 0
8 24 2 0 0 0 0
9 29 1 0 0 0 0
9 36 1 0 0 0 0
10 28 1 0 0 0 0
10 56 1 0 0 0 0
11 30 1 0 0 0 0
11 38 1 0 0 0 0
12 37 1 0 0 0 0
12 66 1 0 0 0 0
13 37 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
25 28 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 35 2 0 0 0 0
32 54 1 0 0 0 0
33 35 1 0 0 0 0
33 55 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 37 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-4-[(2'S,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7,9-dimethoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
4.2 InChl
InChI=1S/C25H28O13/c1-33-15-8-11(22(30)31)4-5-14(15)37-24-19(28)18(27)21(29)25(38-24)7-6-12-13(23(32)36-10-25)9-16(34-2)17(26)20(12)35-3/h4-5,8-9,18-19,21,24,26-29H,6-7,10H2,1-3H3,(H,30,31)/t18-,19-,21+,24-,25-/m1/s1
4.3 InChlKey
XCJZPGYOHYDKHB-CYLYQCGMSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@]3(O2)CCC4=C(C(=C(C=C4C(=O)OC3)OC)O)OC)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
