3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
0.0202 -1.5167 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4512 -3.5913 -1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1966 3.9708 -0.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2872 5.0672 0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9196 -1.7121 -2.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3137 -2.3265 -1.4317 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1589 -3.5989 2.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 3.3526 -0.9302 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4525 -4.0019 0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3095 2.3190 -1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 -0.8741 0.9222 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.6047 -0.9070 -0.1650 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1468 -0.4758 0.1948 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2894 -0.1427 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 -1.2267 -0.8197 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8993 -1.1229 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7677 -0.5002 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 -2.3315 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9294 1.0144 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7346 0.4003 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -2.4759 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4781 0.8976 2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 1.6696 1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 1.7621 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3849 3.0473 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9527 3.1132 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 3.7382 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0373 -1.7437 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 -2.0453 -0.4212 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3825 -4.6560 -1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 -0.8278 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 5.2084 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 -3.2972 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 0.4020 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 1.5431 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0057 2.8563 -0.3675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3949 -3.6833 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 2.6968 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 3.9171 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2707 -3.9187 3.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8836 -0.9103 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9192 -0.4092 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1747 0.9421 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 -0.6978 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7710 -0.7362 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0598 -2.2041 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3868 0.3980 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0787 -1.2124 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 -3.0829 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4848 0.2304 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1355 1.2017 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 0.0790 2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7939 1.5558 3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5901 1.3149 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 3.5605 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8423 -5.5110 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7701 -4.9771 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1881 -4.4159 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 -0.5531 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 -1.0921 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8540 5.9360 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 5.5901 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 -4.1636 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 -3.1561 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9045 0.1265 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2641 0.7402 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1843 -2.4052 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6305 1.2011 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9780 1.7517 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6912 1.9640 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1377 3.6447 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 4.8720 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3891 3.6101 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 4.1168 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 4.1922 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8953 2.2471 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 -3.8138 4.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5878 -4.9525 3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0969 -3.2256 3.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 28 1 0 0 0 0
2 21 1 0 0 0 0
2 30 1 0 0 0 0
3 26 1 0 0 0 0
3 32 1 0 0 0 0
4 27 1 0 0 0 0
4 32 1 0 0 0 0
5 28 2 0 0 0 0
6 29 1 0 0 0 0
6 67 1 0 0 0 0
7 37 1 0 0 0 0
7 40 1 0 0 0 0
8 36 1 0 0 0 0
8 75 1 0 0 0 0
9 37 2 0 0 0 0
10 38 1 0 0 0 0
10 76 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 2 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
28 29 1 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 34 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 37 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-[(2S,3R,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-[(4S)-4,5-dihydroxy-4-methylpentyl]-2-hydroxybutanedioate
4.2 InChl
InChI=1S/C29H39NO10/c1-27(34,16-31)7-4-9-29(35,15-23(32)37-3)26(33)40-25-22(36-2)14-28-8-5-10-30(28)11-6-18-12-20-21(39-17-38-20)13-19(18)24(25)28/h12-14,24-25,31,34-35H,4-11,15-17H2,1-3H3/t24-,25+,27+,28-,29-/m1/s1
4.3 InChlKey
DNSQKRKBQQZTRY-AWUCKFEESA-N
4.4 Canonical SMILES
C[C@](CCC[C@@](CC(=O)OC)(C(=O)O[C@@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@]2(CCC5)C=C1OC)OCO4)O)(CO)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
