3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
0.7840 0.4795 -1.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 0.3259 -0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7140 -1.0008 -0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4722 2.5774 -1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6738 -2.2051 1.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7478 1.5795 0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 0.3953 2.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 -0.8205 1.6576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 -2.6259 0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2906 -4.2909 0.6247 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8448 2.0310 -1.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 0.1733 4.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2716 1.6882 0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0410 -0.2421 0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9735 0.9650 -0.5048 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4224 0.7323 0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6237 -1.2857 -0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0224 0.0079 0.0972 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3926 2.4691 -0.6320 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8469 -0.7917 0.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4246 -0.8043 -2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -1.8056 0.0708 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4893 1.6536 -0.4601 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2507 3.3106 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 3.1266 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3825 1.0535 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 3.1366 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5894 -1.7326 -2.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7422 -0.5900 -2.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 -0.1521 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 -1.9530 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1424 -3.4786 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8441 1.7892 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 -0.0005 3.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6748 0.2480 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 -2.0604 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4603 -3.7552 2.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0838 1.6858 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5438 -0.6849 4.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8897 1.4323 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 -1.1392 -3.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7741 -0.5472 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4831 -2.9730 -2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2163 1.4130 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3621 1.8453 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1789 1.7805 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5661 1.4254 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4381 -3.3026 -3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2108 0.9169 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 -2.0410 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 -0.0609 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4223 -1.0982 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 -2.6889 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 1.3199 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5212 4.3747 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 3.0530 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0480 3.5690 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 3.7067 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 2.1176 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5531 0.7482 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7146 2.5563 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 3.2826 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3307 4.1234 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 -2.6723 -3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 -1.9936 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 -1.2534 -3.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3174 0.2724 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 -1.4808 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 -0.3743 -3.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 3.5189 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2404 -3.0714 3.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8259 -4.7811 3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5576 -3.6463 3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3300 0.0534 4.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3191 -1.1956 5.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8728 -1.4358 3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0737 2.1067 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3221 -1.5136 -3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0177 -1.0381 -3.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 -0.1263 -2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6729 -1.4851 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 -3.5748 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 1.2312 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7749 2.0620 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3705 2.7003 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1544 1.2741 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4512 -3.0012 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4399 -4.3843 -3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 -2.8263 -4.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2348 1.1431 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 30 1 0 0 0 0
3 20 1 0 0 0 0
3 31 1 0 0 0 0
4 19 1 0 0 0 0
4 70 1 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 23 1 0 0 0 0
6 33 1 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
10 32 2 0 0 0 0
11 33 2 0 0 0 0
12 34 2 0 0 0 0
13 45 1 0 0 0 0
13 47 1 0 0 0 0
14 42 1 0 0 0 0
14 49 2 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 35 1 0 0 0 0
31 36 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
35 40 1 0 0 0 0
35 42 2 0 0 0 0
36 41 1 0 0 0 0
36 43 2 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 44 1 0 0 0 0
38 45 2 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 46 2 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 81 1 0 0 0 0
43 48 1 0 0 0 0
43 82 1 0 0 0 0
44 47 2 0 0 0 0
44 83 1 0 0 0 0
45 84 1 0 0 0 0
46 49 1 0 0 0 0
46 85 1 0 0 0 0
47 86 1 0 0 0 0
48 87 1 0 0 0 0
48 88 1 0 0 0 0
48 89 1 0 0 0 0
49 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,5S,6S,7R,8R,9R,12R)-8-acetyloxy-6-(acetyloxymethyl)-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-7-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C35H41NO13/c1-8-19(2)29(39)48-28-26(45-21(4)38)25-27(47-30(40)22-10-9-14-36-16-22)35(49-32(25,5)6)33(7,42)13-11-24(34(28,35)18-44-20(3)37)46-31(41)23-12-15-43-17-23/h8-10,12,14-17,24-28,42H,11,13,18H2,1-7H3/b19-8+/t24-,25+,26+,27+,28-,33-,34-,35-/m0/s1
4.3 InChlKey
LFXDNVNKLUPWOC-BRZNNSIUSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@H]2[C@H]([C@]3([C@]1([C@H](CC[C@]3(C)O)OC(=O)C4=COC=C4)COC(=O)C)OC2(C)C)OC(=O)C5=CN=CC=C5)OC(=O)C
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
