3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
-1.3308 -2.3027 1.6246 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1660 2.4959 0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9232 -0.5997 -0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0096 1.3364 1.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1728 -1.8934 0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9235 0.6194 -0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4811 1.1266 0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6951 -0.1960 0.4961 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1603 -0.6174 0.1799 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0038 0.5621 -0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8541 -0.0373 0.6302 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8326 1.8031 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 -0.1011 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4362 0.8366 -0.5665 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2545 1.9859 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 1.3783 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 -1.8707 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 2.1949 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 0.0706 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8331 -2.3975 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6362 -0.2462 -1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 -1.3224 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0229 0.9643 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 2.0396 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 -1.1959 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8319 -1.2319 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 -1.4858 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 0.5201 2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3762 1.4898 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 -0.3515 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9479 -1.4405 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1861 -3.1555 -1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 -3.3875 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4320 1.2428 -2.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6082 2.0895 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9779 -2.3742 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5934 3.4515 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 0.4685 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -0.9002 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3681 2.3526 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 2.5235 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 0.2800 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 2.9706 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 1.5398 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1580 0.7963 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7964 2.2809 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1851 -1.6256 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6706 -2.6711 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1555 2.7939 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 2.7857 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2190 -0.1108 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1508 0.8091 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0750 -1.0551 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 0.3548 -2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 -0.7075 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 2.8866 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 2.4828 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 1.4994 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 -2.0558 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9874 -1.0539 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8172 -1.4931 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 -2.0358 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 -2.0573 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2832 0.3358 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6473 0.0387 2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0716 1.5959 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1914 -3.5883 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1584 -2.4927 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4809 -3.9746 -2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6869 -2.9168 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9759 -3.7677 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 -4.2487 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5227 1.2810 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0697 0.4563 -2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0385 2.1989 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3775 1.9659 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7023 2.1185 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2429 3.0742 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9174 -3.3782 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2134 4.1977 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 3.9541 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1923 2.9608 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 29 1 0 0 0 0
2 37 1 0 0 0 0
3 5 1 0 0 0 0
3 30 1 0 0 0 0
4 29 2 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 39 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 25 2 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 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
19 26 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 26 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
23 30 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 31 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
30 31 2 0 0 0 0
31 36 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 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 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2R,5S,10S,11R,15S)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
4.2 InChl
InChI=1S/C32H45NO4/c1-27(2)11-13-32(26(35)36-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19-18-33-37-25(19)28(3,4)22(29)9-10-30(23,31)6/h15,18,20,22,24H,9-14,16-17H2,1-8H3/t20-,22?,24-,29-,30+,31+,32-/m0/s1
4.3 InChlKey
OQQKQIDQBNEPBI-MVJVBKJVSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(CC6=C(C5(C)C)ON=C6)C)C)C)C(=O)OC)C
4.5 lsomeric SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CCC5[C@@]4(CC6=C(C5(C)C)ON=C6)C)C)(C)C)C(=O)OC
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
