3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-2.3637 -2.1517 1.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2547 2.2216 -0.8647 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -0.7548 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 -2.0985 1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6482 -2.3380 -0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3640 -1.2811 1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6432 0.6940 -2.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8528 3.1445 1.5689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 0.2867 0.8915 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2582 1.4057 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 2.6963 0.2011 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2113 -1.0640 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8287 0.7711 2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 0.1237 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7187 -0.8821 1.0811 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7591 2.5166 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 2.1435 2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 1.2402 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2786 -0.0417 -0.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4770 1.1939 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 -1.0565 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 1.0405 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 -1.1923 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -0.1473 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 -2.1255 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 2.9632 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 -0.1105 -2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 -3.3009 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 -0.5343 -3.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4219 -3.3620 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0679 3.5030 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 -1.6433 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 -1.7025 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 0.0532 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 0.8440 2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9116 -0.3903 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4644 3.3396 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 2.5932 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 2.0606 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 2.4980 3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 0.1708 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0157 3.4226 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 1.8562 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4034 -0.2446 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 -1.7373 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7665 2.3448 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 3.4317 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 3.7622 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4187 -3.2757 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -3.2525 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 -4.2295 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 -1.6099 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 -0.2727 -3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -0.0112 -4.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0632 -4.2128 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -3.6920 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6806 -3.0069 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 21 1 0 0 0 0
4 45 1 0 0 0 0
5 23 1 0 0 0 0
5 30 1 0 0 0 0
6 25 2 0 0 0 0
7 27 2 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 18 2 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,9S,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate
4.2 InChl
InChI=1S/C22H27NO7/c1-11(24)29-16-10-22-7-8-23-14(18(22)21(28-4)20(16)30-12(2)25)9-13-5-6-15(27-3)19(26)17(13)22/h5-6,14,16,20,23,26H,7-10H2,1-4H3/t14-,16-,20-,22-/m0/s1
4.3 InChlKey
XAQZCUNTDGRIEM-AKUOHEDMSA-N
4.4 Canonical SMILES
CC(=O)OC1CC23CCNC(C2=C(C1OC(=O)C)OC)CC4=C3C(=C(C=C4)OC)O
4.5 lsomeric SMILES
CC(=O)O[C@H]1C[C@]23CCN[C@H](C2=C([C@H]1OC(=O)C)OC)CC4=C3C(=C(C=C4)OC)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
