3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 77 0 1 0 0 0 0 0999 V2000
-0.9771 -0.6398 1.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 1.7186 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -0.1578 1.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7788 -0.2802 0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 4.4753 -2.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 4.8541 -0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0998 -2.6049 -0.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5152 -4.2914 -0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8156 -2.7836 -1.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0139 1.2549 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 0.8143 2.2208 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.0937 -1.2798 -0.8884 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 0.2377 0.9000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5494 1.2299 1.3407 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1990 0.0930 2.0756 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4396 2.1776 0.6171 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6035 1.3856 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 0.5788 3.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1906 -0.5267 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 0.6777 0.3239 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6613 0.2106 2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4942 -0.5776 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 3.0240 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 0.1358 1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2301 -1.3844 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 2.7754 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3276 -1.8127 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 4.2202 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4771 -0.7034 0.1344 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5736 -1.8001 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3673 -2.2269 0.1931 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7088 -2.6358 -2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 -2.8964 -0.6137 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8040 -0.7737 -0.3308 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8462 -2.3024 -0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9666 -2.6232 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0471 -3.0331 -2.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1230 -0.1539 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3901 5.6243 -2.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 1.8133 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 -0.5926 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 2.8469 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 2.0684 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 0.9616 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 -0.2121 3.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9703 1.4820 3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 0.0706 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 0.8007 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4377 -0.8097 3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 1.1450 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7037 -0.3881 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 -1.4203 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 3.3949 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3039 -0.3739 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3021 -1.4890 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3858 -2.5728 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9940 -2.9569 -3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 -2.8245 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5982 -0.4251 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1539 -2.6375 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0019 -2.9458 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3743 -3.6726 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9566 -0.4821 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3356 -0.4049 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 -2.3043 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6729 -4.3883 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 5.7169 -3.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 6.5273 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4653 5.5006 -2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5589 -2.4802 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8619 1.6284 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
4 34 1 0 0 0 0
5 28 1 0 0 0 0
5 39 1 0 0 0 0
6 28 2 0 0 0 0
7 31 1 0 0 0 0
7 65 1 0 0 0 0
8 33 1 0 0 0 0
8 66 1 0 0 0 0
9 35 1 0 0 0 0
9 70 1 0 0 0 0
10 38 1 0 0 0 0
10 71 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 19 1 0 0 0 0
12 27 1 0 0 0 0
12 52 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 2 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 28 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 30 2 0 0 0 0
26 53 1 0 0 0 0
27 32 2 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 36 1 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 37 1 0 0 0 0
32 57 1 0 0 0 0
33 35 1 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
36 37 2 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S)-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate
4.2 InChl
InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14?,17?,18-,19?,20-,21+,22-,25?,26+,27-/m0/s1
4.3 InChlKey
OVRROYYXOBYCSR-JPXAJPAESA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C2C1CC34C5=C(CCN3CC2O4)C6=CC=CC=C6N5)OC7C(C(C(C(O7)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=COC(C2C1C[C@]34C5=C(CCN3CC2O4)C6=CC=CC=C6N5)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)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
