3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101107 0 1 0 0 0 0 0999 V2000
-1.0152 -1.2461 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 -2.8432 -0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1608 2.5009 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4478 1.1755 -0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 3.9574 -0.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0278 2.7806 1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3498 0.4076 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1690 -2.6084 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 -0.3906 -2.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2515 -0.2403 1.8021 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1081 -1.2424 -0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 0.1001 1.5282 N 0 0 2 0 0 0 0 0 0 0 0 0
2.5806 0.7883 -0.6806 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9717 -0.6712 -1.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2501 1.3472 -1.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3041 0.4549 0.8092 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2733 -0.6977 0.6311 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0638 0.5526 -1.1413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1220 -0.1212 0.2502 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8155 -1.5324 -0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3929 -1.0155 -0.5625 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7046 1.8359 -0.9666 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8636 2.7651 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6178 2.6968 -0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1511 1.6181 -1.3336 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7189 0.7823 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2725 -1.0525 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4619 0.0169 -1.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7677 2.2995 1.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8805 1.2581 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9084 -2.3982 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3334 -0.0321 2.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -1.9542 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 -3.5246 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 -0.1675 3.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0442 3.5655 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9636 0.1587 -1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1612 2.5421 2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 -3.1146 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 -3.8636 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3254 -0.2108 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6450 -0.0481 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2291 -0.7069 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9241 -0.3961 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5081 -1.0552 -1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8556 -0.8998 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0039 -1.3464 2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1066 -0.2249 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9848 -0.7521 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4277 1.4229 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 1.3193 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 -1.2469 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1542 -0.1940 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 -1.6663 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 2.6114 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 3.4838 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 3.1331 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 1.9893 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 0.5988 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 0.4851 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -1.9801 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 -1.1072 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1040 -0.4457 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0149 2.8105 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5198 0.9739 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6764 1.9867 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2540 -3.2197 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9950 -2.4198 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8349 0.8692 3.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6911 -0.8843 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 4.1579 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8534 0.9639 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2226 -2.2361 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 -1.3415 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 -4.5879 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0035 -3.4818 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1185 -3.3227 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1068 -1.1546 3.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3719 0.5989 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 -0.0405 4.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0673 3.2062 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0640 4.2414 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7100 4.1453 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9768 3.1744 3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 2.8195 3.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 1.5089 3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1645 -3.6734 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0550 -2.7464 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7674 -3.8113 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8722 -3.9110 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7084 -3.9585 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0930 -4.6851 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 0.3347 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9713 -0.8294 -3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2288 -1.4468 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3326 -1.0740 3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9339 -1.5756 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5674 -2.2261 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2550 0.1203 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8295 0.6165 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0455 -0.6497 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 33 1 0 0 0 0
2 20 1 0 0 0 0
2 34 1 0 0 0 0
3 22 1 0 0 0 0
3 36 1 0 0 0 0
4 25 1 0 0 0 0
4 37 1 0 0 0 0
5 24 1 0 0 0 0
5 71 1 0 0 0 0
6 29 1 0 0 0 0
6 38 1 0 0 0 0
7 28 1 0 0 0 0
7 72 1 0 0 0 0
8 31 1 0 0 0 0
8 40 1 0 0 0 0
9 37 2 0 0 0 0
10 44 1 0 0 0 0
10 47 1 0 0 0 0
11 46 1 0 0 0 0
11 48 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 49 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
18 53 1 0 0 0 0
19 26 1 0 0 0 0
20 54 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 31 1 0 0 0 0
22 30 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 58 1 0 0 0 0
26 29 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
28 30 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 35 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 39 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
37 41 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
42 93 1 0 0 0 0
43 45 2 0 0 0 0
43 94 1 0 0 0 0
44 46 2 0 0 0 0
45 46 1 0 0 0 0
45 95 1 0 0 0 0
47 96 1 0 0 0 0
47 97 1 0 0 0 0
47 98 1 0 0 0 0
48 99 1 0 0 0 0
48100 1 0 0 0 0
48101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
4.2 InChl
InChI=1S/C36H53NO11/c1-9-37-17-33(18-41-3)23(38)14-24(44-6)36-20-15-34(40)25(45-7)16-35(47-10-2,27(30(36)37)28(46-8)29(33)36)26(20)31(34)48-32(39)19-11-12-21(42-4)22(13-19)43-5/h11-13,20,23-31,38,40H,9-10,14-18H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1
4.3 InChlKey
YIVSWIKKWQABGU-CERQHTHQSA-N
4.4 Canonical SMILES
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OCC)OC)OC)O)COC
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
