3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94100 0 1 0 0 0 0 0999 V2000
-0.7481 -0.8941 -2.7122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 1.4987 0.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8721 2.8392 0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8619 -3.0347 -0.6699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 -0.5721 -0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 -3.4700 -0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7237 -0.7282 2.8393 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 -2.6642 1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2709 0.2154 -0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5234 2.6071 -1.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 1.6024 2.9669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4460 0.3928 -2.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 -0.4024 1.6294 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.0359 -0.6769 -0.6178 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6184 -1.0315 -1.2851 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5098 0.8150 -0.8585 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8353 -0.5735 0.9176 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8824 0.6560 0.9812 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6120 -0.1556 -0.9038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5712 0.2745 0.5848 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4389 1.6411 -0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9605 1.0164 -0.2914 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1155 -1.7057 -1.1153 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0949 -2.4694 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 -2.3288 -0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8058 -1.0706 -1.2262 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2987 -0.7207 1.5309 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9170 0.7749 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 0.0268 -1.0001 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4158 -2.1763 1.0398 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5658 -1.4208 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 2.4343 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9718 -0.4953 3.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7175 1.8459 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7838 3.7129 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 -0.6128 3.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 -3.9935 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 0.1483 -1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 -4.0795 1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0114 2.5982 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0195 3.8897 -2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0562 0.6119 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6383 1.8017 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6754 -0.1420 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 2.2374 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8768 0.2940 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4588 1.4837 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 1.0617 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3625 -1.4806 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9207 1.1123 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7183 0.7185 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 1.9345 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 -1.6789 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 -3.0940 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 -2.9914 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 -1.2851 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 -0.3935 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9504 0.6542 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5398 1.6652 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 0.2115 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6249 -2.7675 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 -1.7410 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2351 -2.0367 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5359 2.5341 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9409 3.2349 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 0.0430 -2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 0.3591 3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 -1.3967 3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 -3.5062 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2508 -1.3325 3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8415 -0.3865 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3220 3.4409 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1988 4.7174 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 3.7600 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 -0.8870 4.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9424 -1.3908 3.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8778 0.3307 3.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4452 -3.9985 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -3.8368 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0345 -4.9814 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7406 -4.5624 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4744 -4.4390 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 -4.3938 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 3.3930 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2168 3.0618 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8238 1.9113 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0492 4.0178 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3811 4.6801 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0062 3.9547 -3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1665 2.4022 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2491 -1.0774 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2923 3.1642 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3602 -0.2937 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3942 1.8230 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 66 1 0 0 0 0
2 20 1 0 0 0 0
2 34 1 0 0 0 0
3 21 1 0 0 0 0
3 35 1 0 0 0 0
4 23 1 0 0 0 0
4 37 1 0 0 0 0
5 26 1 0 0 0 0
5 38 1 0 0 0 0
6 25 1 0 0 0 0
6 69 1 0 0 0 0
7 27 1 0 0 0 0
7 70 1 0 0 0 0
8 30 1 0 0 0 0
8 39 1 0 0 0 0
9 29 1 0 0 0 0
9 71 1 0 0 0 0
10 32 1 0 0 0 0
10 41 1 0 0 0 0
11 34 2 0 0 0 0
12 38 2 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
19 51 1 0 0 0 0
20 27 1 0 0 0 0
21 52 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 32 1 0 0 0 0
23 31 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 36 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 40 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 42 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
43 90 1 0 0 0 0
44 46 2 0 0 0 0
44 91 1 0 0 0 0
45 47 2 0 0 0 0
45 92 1 0 0 0 0
46 47 1 0 0 0 0
46 93 1 0 0 0 0
47 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3S,4R,5R,6S,7S,8S,9R,10R,13R,14R,16S,17R,18R)-8-acetyloxy-11-ethyl-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
4.2 InChl
InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25-,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1
4.3 InChlKey
GMSKTJVHWUUOMY-CGYMCTSDSA-N
4.4 Canonical SMILES
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4(CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC(=O)C)OC)OC)O)COC
4.5 lsomeric SMILES
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC
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
