3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
0.4992 -2.4744 -1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 -0.7278 0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 -0.3173 2.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3896 -1.1010 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 -3.0008 -1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1522 1.0642 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9370 1.3342 -0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0505 -1.9151 0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 -0.2533 -0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4983 2.5525 -0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4335 3.7130 -0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3001 2.2077 0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1553 -0.4132 0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6995 -1.7347 -1.0644 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3945 -1.0483 -1.2764 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0579 -1.6685 0.4087 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7055 -1.3107 1.0953 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0839 -0.5077 0.0346 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7287 -1.8253 -2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1330 -0.6098 0.7193 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8810 -0.5639 2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 -0.1664 2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4372 -0.1638 0.4988 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2918 0.2787 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7413 -0.7665 -0.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8922 0.2357 0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1535 2.0570 0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4922 1.5916 -0.5155 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6946 -0.1295 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6763 3.3509 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 0.6973 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1235 0.4095 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0495 1.4525 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5529 -0.9056 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4050 1.1807 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9084 -1.1774 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8345 -0.1344 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8730 2.5736 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5101 -1.7835 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 -0.4631 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 -2.6526 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 -2.2429 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 0.5584 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3857 -0.9504 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 -1.8862 -3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 0.3220 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 -0.3897 2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2503 0.3041 3.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 -3.0086 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5239 0.0062 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6155 -1.1160 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2395 0.3418 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 2.2312 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4327 1.5203 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8534 -1.0917 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1685 -1.6260 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 3.2108 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3876 4.1669 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7256 -0.3751 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4706 1.6632 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5493 2.6334 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1463 4.5352 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7253 2.4820 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 -1.7500 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1700 -2.2222 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5697 3.3990 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4249 1.7327 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0952 2.9086 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2782 -2.3776 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5965 -1.8205 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0650 -2.2027 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 49 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 24 2 0 0 0 0
8 25 1 0 0 0 0
8 56 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 28 1 0 0 0 0
10 61 1 0 0 0 0
11 30 1 0 0 0 0
11 62 1 0 0 0 0
12 35 1 0 0 0 0
12 38 1 0 0 0 0
13 37 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C26H32O13/c1-33-14-5-3-12(9-15(14)34-2)4-6-17(29)37-22-13-7-8-35-24(18(13)26(11-28)23(22)39-26)38-25-21(32)20(31)19(30)16(10-27)36-25/h3-9,13,16,18-25,27-28,30-32H,10-11H2,1-2H3/b6-4+/t13-,16-,18-,19-,20+,21-,22+,23+,24+,25+,26-/m1/s1
4.3 InChlKey
UGUWZDBHHDVSKD-JFBQKNIMSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
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
