3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-1.5122 -1.7060 -0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1989 0.1174 0.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 -4.2978 2.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 -5.1125 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 -1.4109 2.4264 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 -2.3912 -3.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0380 1.9993 -0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 1.4327 1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7077 2.1642 -0.3084 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1175 -3.3896 1.1456 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7751 -3.9480 0.0372 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3636 -2.0123 1.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9803 -2.9108 -1.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6205 -1.0897 0.4108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9613 -3.4020 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4618 1.0331 -0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6691 2.3207 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 1.2930 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6872 0.9208 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 1.9030 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 1.1587 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9596 2.1408 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6972 1.7687 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 1.7301 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0321 1.6576 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 1.2558 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6240 2.6266 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 1.1371 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 1.8225 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4134 0.3394 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0923 1.7101 -1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7005 0.2269 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0400 0.9124 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 -3.3512 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 -4.2524 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 -2.1051 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 -2.6743 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3247 -0.8415 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 -3.5877 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6037 -4.3142 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 0.6300 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8423 -4.3399 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 -4.8505 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 -1.3102 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 2.6268 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 3.1400 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7433 -2.7210 -3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 0.4435 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0281 2.1925 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 2.3791 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 0.8659 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3902 2.6163 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 1.9189 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0078 0.9773 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6943 2.7339 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2254 3.6352 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5309 2.0025 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 2.4711 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1663 -0.2030 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3587 2.2473 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4387 -0.3942 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0426 0.8257 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 42 1 0 0 0 0
4 11 1 0 0 0 0
4 43 1 0 0 0 0
5 12 1 0 0 0 0
5 44 1 0 0 0 0
6 15 1 0 0 0 0
6 47 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 24 2 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[(2S)-2-(4-methoxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-phenylprop-2-enamide
4.2 InChl
InChI=1S/C24H29NO8/c1-31-17-10-8-16(9-11-17)18(13-25-20(27)12-7-15-5-3-2-4-6-15)32-24-23(30)22(29)21(28)19(14-26)33-24/h2-12,18-19,21-24,26,28-30H,13-14H2,1H3,(H,25,27)/b12-7+/t18-,19-,21-,22+,23-,24-/m1/s1
4.3 InChlKey
ZWNXGPYGBYQKIY-ODZYCVCSSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)[C@@H](CNC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
