3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 74 0 1 0 0 0 0 0999 V2000
2.1937 2.5684 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2368 -0.4621 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.4031 0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 -1.7742 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7249 1.2231 -1.8399 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4372 4.0139 -1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0286 -2.6550 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6645 -5.2487 -0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -4.3562 -0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 5.2003 0.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4427 -1.3851 4.8799 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0450 -2.4240 -1.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 0.7237 -0.6094 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8732 1.7181 -0.8051 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3463 3.0979 -1.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6398 1.3074 0.2878 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2358 3.5471 -0.2448 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0351 -1.6026 -0.8320 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6142 -2.8218 -0.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3033 -4.1039 -0.8829 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8189 -4.1901 -1.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6005 4.8649 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8691 0.5153 1.6280 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3591 -2.9064 -1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6171 0.2336 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 -0.4639 2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 1.1443 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -0.4630 4.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6989 0.8420 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6748 1.7341 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0432 1.4044 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 1.1307 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5250 0.8174 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6831 0.5426 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0547 0.2233 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5275 -1.0094 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9620 -1.3892 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 0.5082 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4931 1.7779 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9764 3.0698 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 1.4523 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6255 3.6779 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 -1.4336 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 -2.8873 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9042 -4.1317 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 -5.0619 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1347 4.7681 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 5.6741 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 1.5408 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 -2.7725 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2757 -2.9213 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2043 1.1666 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7458 4.0760 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7303 -0.8092 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 0.3443 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 -0.2450 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4808 -1.4809 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3870 -2.5973 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4567 -6.0360 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7379 1.0019 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0901 2.1931 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 -4.4317 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8665 0.5335 4.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2341 -0.7598 3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 6.0389 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 -0.1609 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -1.3343 5.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 2.7387 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7178 1.0142 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8545 -1.7943 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3657 -1.7623 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5747 -0.5467 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9835 -2.6658 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 14 1 0 0 0 0
5 52 1 0 0 0 0
6 15 1 0 0 0 0
6 53 1 0 0 0 0
7 19 1 0 0 0 0
7 58 1 0 0 0 0
8 20 1 0 0 0 0
8 59 1 0 0 0 0
9 21 1 0 0 0 0
9 62 1 0 0 0 0
10 22 1 0 0 0 0
10 65 1 0 0 0 0
11 28 1 0 0 0 0
11 67 1 0 0 0 0
12 37 1 0 0 0 0
12 73 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 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 20 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 2 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 68 1 0 0 0 0
31 32 3 0 0 0 0
32 33 1 0 0 0 0
33 34 3 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 69 1 0 0 0 0
36 37 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[(6E,12E)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C25H36O12/c26-12-9-7-5-3-1-2-4-6-8-10-16(11-13-27)35-25-23(21(32)20(31)18(14-28)36-25)37-24-22(33)19(30)17(29)15-34-24/h4,6-7,9,16-33H,8,10-15H2/b6-4+,9-7+/t16?,17-,18+,19-,20+,21-,22+,23+,24-,25+/m0/s1
4.3 InChlKey
DJUIHAHXAHDXGQ-PABXJNOPSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OC2C(C(C(OC2OC(CCC=CC#CC#CC=CCO)CCO)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(CC/C=C/C#CC#C/C=C/CO)CCO)CO)O)O)O)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
