3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 95 0 1 0 0 0 0 0999 V2000
-0.4610 2.2467 -0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -1.7328 -2.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3060 1.4010 2.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -0.0990 0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 2.2972 2.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 2.2974 -2.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5175 3.7085 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 -4.2174 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 2.6711 -2.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 -2.1531 1.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 0.4785 -1.0195 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.0781 -0.0801 0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0602 -1.4871 0.0751 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6545 0.2291 1.5302 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3957 0.7381 -0.4536 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1264 0.3233 -1.3615 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4714 -0.0354 0.5861 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1194 0.9313 -0.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2016 -1.2178 -1.2578 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5333 -1.9128 -0.2258 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1121 0.0361 1.9868 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1115 1.6329 2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 1.7313 1.6150 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7055 0.2594 1.4592 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4661 1.4800 -1.0708 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1389 -0.9134 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 2.3482 0.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3719 -1.9148 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4867 -0.5513 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6215 -3.3558 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0376 1.3190 -2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 2.9809 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7269 -1.8014 -3.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6866 1.5177 3.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4139 -1.3400 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 4.4635 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3051 4.2902 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1123 -5.5808 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 -1.5933 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3590 -2.8092 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2413 -0.6154 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5643 -3.0473 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4465 -0.8535 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1080 -2.0694 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5583 -2.2362 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -0.4797 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4593 1.7859 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 0.6500 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 -1.0784 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 -1.7014 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 -0.5178 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 2.5069 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 1.6055 3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 -0.2279 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 0.6727 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 -1.2157 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 -0.9701 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0450 2.3393 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 -2.6033 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3855 -2.2855 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1119 0.1273 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0321 -0.6708 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0819 -3.4806 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 -3.6269 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 2.3761 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0940 1.2271 -2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4342 1.0548 -3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 1.7854 3.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 1.7143 -2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 -0.8288 -3.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 -2.5326 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2073 -2.1404 -4.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7389 2.5833 3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 1.0612 4.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6743 1.0881 3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2521 5.5143 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 4.4020 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 4.2100 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 4.2846 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8316 5.0978 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1259 4.4772 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 -6.1927 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5199 -5.7202 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1452 -5.9005 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 -3.5840 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7606 0.3449 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0795 -3.9940 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8704 -0.0923 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0464 -2.2546 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 32 1 0 0 0 0
2 19 1 0 0 0 0
2 33 1 0 0 0 0
3 21 1 0 0 0 0
3 34 1 0 0 0 0
4 24 1 0 0 0 0
4 35 1 0 0 0 0
5 23 1 0 0 0 0
5 68 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 36 1 0 0 0 0
8 30 1 0 0 0 0
8 38 1 0 0 0 0
9 32 2 0 0 0 0
10 35 2 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
19 50 1 0 0 0 0
20 26 1 0 0 0 0
20 28 1 0 0 0 0
20 30 1 0 0 0 0
21 29 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 37 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 39 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 85 1 0 0 0 0
41 43 2 0 0 0 0
41 86 1 0 0 0 0
42 44 2 0 0 0 0
42 87 1 0 0 0 0
43 44 1 0 0 0 0
43 88 1 0 0 0 0
44 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3R,4R,5R,6R,7S,8S,9R,10R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
4.2 InChl
InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28-,30+,31-,32+,33+/m1/s1
4.3 InChlKey
FIDOCHXHMJHKRW-GKVQVCCJSA-N
4.4 Canonical SMILES
CC(=O)O[C@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)OC
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
