3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
1.1822 -0.0405 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8882 -0.3679 0.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 2.3547 -1.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 1.8008 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6643 -0.3296 2.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8391 -1.9158 -1.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7970 -3.4866 0.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8369 0.9483 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0287 -2.4857 -2.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 -1.8040 2.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7543 -0.4197 -2.0399 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5625 0.9858 0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6155 -1.8211 0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7380 -1.3463 1.3947 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3042 -1.3502 -0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2063 -2.2818 -0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7524 0.0441 -0.8319 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3860 1.1264 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5407 0.1046 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4172 -1.6191 1.1113 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9088 0.5682 0.3303 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8680 2.0924 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6371 3.0561 -0.0263 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7814 -0.6948 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 -1.7415 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9282 -1.0719 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 -1.2692 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0827 1.3212 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8824 3.5870 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3699 -0.3904 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0678 -0.4956 -2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 2.5768 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 -2.4820 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8849 0.5209 -2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7606 -1.0848 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5815 0.3088 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9753 -0.3956 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3824 0.3064 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0892 4.9046 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5351 0.6081 -3.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9038 1.6788 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 -2.8818 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9069 -2.0454 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1369 -1.2983 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5364 -2.5521 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 0.0354 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0579 -1.4371 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5508 0.7536 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4734 1.5676 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0493 2.6089 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9703 3.8786 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 -2.2488 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9788 -0.9272 3.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 -1.1208 -3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 1.9479 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7950 3.0726 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5770 -3.4532 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5352 -2.6357 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 0.6794 -3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4714 -1.6349 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 0.8272 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1254 -1.9588 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3828 -3.2590 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3711 0.9712 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9997 5.2876 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3533 5.6324 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 -2.3613 2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2339 0.4565 -3.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7200 1.5939 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5137 0.5558 -3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8684 2.1670 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0442 0.9886 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1832 2.4718 1.6424 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 20 1 0 0 0 0
2 21 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 15 1 0 0 0 0
6 62 1 0 0 0 0
7 16 1 0 0 0 0
7 63 1 0 0 0 0
8 17 1 0 0 0 0
8 64 1 0 0 0 0
9 25 2 0 0 0 0
10 33 1 0 0 0 0
10 67 1 0 0 0 0
11 37 1 0 0 0 0
11 40 1 0 0 0 0
12 38 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 42 1 0 0 0 0
14 27 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 28 2 0 0 0 0
19 24 2 0 0 0 0
20 33 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 29 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 31 1 0 0 0 0
26 30 1 0 0 0 0
26 35 2 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 34 1 0 0 0 0
29 32 1 0 0 0 0
29 39 2 0 0 0 0
30 36 2 0 0 0 0
31 34 2 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
35 37 1 0 0 0 0
35 60 1 0 0 0 0
36 38 1 0 0 0 0
36 61 1 0 0 0 0
37 38 2 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
4.2 InChl
InChI=1S/C29H32O12/c1-12(10-38-29-27(34)26(33)25(32)21(9-30)41-29)17-7-15-16(39-17)5-4-13-24(31)23-14-6-19(35-2)20(36-3)8-18(14)37-11-22(23)40-28(13)15/h4-6,8,17,21-23,25-27,29-30,32-34H,1,7,9-11H2,2-3H3/t17-,21-,22-,23+,25-,26+,27-,29-/m1/s1
4.3 InChlKey
CCBXLSSQLOKUNL-XIUQFGLNSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
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
