3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
-2.7108 1.9538 1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4674 -0.5830 1.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0654 -1.7119 -0.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9936 0.8081 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 -0.8839 0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 0.2854 0.3848 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0243 1.0407 0.7205 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5032 1.3621 0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2899 2.1000 -0.4461 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6658 -0.8147 1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 2.5410 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7591 3.1895 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 0.3206 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 0.6748 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1129 -0.6544 0.6549 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8193 2.4263 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1578 -0.9788 1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1799 -0.4727 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 1.7249 2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3273 1.0806 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2068 -0.8503 -0.0558 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4379 -2.0354 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8098 1.1891 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5002 0.3093 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 -0.9257 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0901 0.4246 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7793 -3.3305 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5994 -2.2442 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 0.5123 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0956 -1.9566 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7555 -0.5160 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3981 -1.7288 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1562 -0.3090 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4595 1.1121 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4741 -1.2988 -1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1618 -0.4468 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1740 -1.3139 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1997 1.5961 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1398 -0.6443 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2866 -1.7857 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8870 3.3454 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1983 2.1974 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5537 3.8938 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7565 3.7744 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 3.1861 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1998 2.7420 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3273 -2.0040 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3926 -0.3372 2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2006 0.1900 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 -1.1953 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 -1.0525 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 2.5140 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0465 2.2066 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0433 1.0030 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2550 -1.0484 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 2.6317 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 -1.6295 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7448 2.1310 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6117 -3.2318 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8225 -3.6203 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 -4.1513 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 -3.1097 -2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6472 -2.4076 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2167 -1.3909 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 1.4691 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 -2.9021 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1261 -2.5280 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5101 1.1956 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8515 1.3177 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2775 1.9073 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7662 -1.1605 -2.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4022 -2.3466 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4825 -1.1417 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0183 0.2590 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8000 -1.2890 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4042 -2.0584 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 56 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 26 2 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
5 57 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 38 1 0 0 0 0
10 17 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 23 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
21 55 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 31 2 0 0 0 0
29 65 1 0 0 0 0
30 32 2 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 67 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 37 2 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
4.2 InChl
InChI=1S/C32H39NO4/c1-8-27(2,3)18-9-10-22-20(15-18)21-16-19-11-12-31(35)24-17-23(34)26-28(4,5)37-32(24,36-26)14-13-29(31,6)30(19,7)25(21)33-22/h8-10,15,17,19,26,33,35H,1,11-14,16H2,2-7H3/t19-,26-,29+,30+,31+,32-/m0/s1
4.3 InChlKey
ONMXSHAELZXSPO-SDPXOEJRSA-N
4.4 Canonical SMILES
CC1(C2C(=O)C=C3C4(CCC5CC6=C(C5(C4(CCC3(O2)O1)C)C)NC7=C6C=C(C=C7)C(C)(C)C=C)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(N6)C=CC(=C7)C(C)(C)C=C)C)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
