3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
-1.8232 3.6511 -2.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 1.9029 0.9422 N 0 0 2 0 0 0 0 0 0 0 0 0
0.7229 -2.3447 0.4751 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.4835 0.9876 0.6278 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9526 1.0151 0.0601 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4712 0.4498 2.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0190 1.4180 -1.4488 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5549 1.1553 2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 -1.1105 2.3166 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9148 1.3303 2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1483 2.4183 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 2.3786 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 0.6211 -2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 -1.7957 1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4180 2.8829 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 3.3341 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 -1.8629 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 2.7070 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 -0.6062 -3.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 -2.9113 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3280 -3.3789 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6510 1.8434 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1875 -1.8127 -2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 -3.6949 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 -2.9106 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4648 -2.4208 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 -3.7715 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 2.2930 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0468 -1.8447 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1477 1.3419 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 -2.3953 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8727 1.5016 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3396 -1.3964 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0868 1.1306 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8869 -0.1056 -1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 0.3168 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 0.0040 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 0.7510 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0275 1.3132 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1783 2.1565 3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6895 0.6412 3.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4500 -1.2408 3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 0.3901 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 2.0078 2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 3.1664 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 2.6527 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5800 2.9358 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6026 1.5459 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 1.2736 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9176 0.3388 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 -1.0739 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 -2.6042 2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 4.3271 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4853 3.4185 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6393 -1.5832 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 2.6284 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 3.7595 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 -0.3240 -3.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1549 -0.9117 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -4.2760 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4749 -3.6777 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 1.9166 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4606 0.7985 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -1.5235 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6816 -2.5739 -2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 -4.7184 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 -3.2894 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 -3.4053 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 -3.6800 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 -2.5834 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9464 -1.7250 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4943 -4.3623 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1746 -4.3411 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 2.3597 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 3.3035 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 -1.4872 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 -0.9914 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 0.3051 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 1.5407 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -2.6970 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 -3.3006 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 0.9070 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2068 2.5412 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0871 -1.8517 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8357 -1.2301 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 1.9623 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 -0.1959 -2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 37 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 38 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 42 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 18 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 16 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 19 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 16 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 20 2 0 0 0 0
17 55 1 0 0 0 0
18 22 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 23 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 28 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 26 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 27 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 29 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 30 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 31 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 32 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 33 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 34 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 35 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
34 35 2 0 0 0 0
34 86 1 0 0 0 0
35 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,17Z,25S,26S,33R)-12,29-diazapentacyclo[23.7.1.18,12.010,26.029,33]tetratriaconta-8,17-dien-32-one
4.2 InChl
InChI=1S/C32H52N2O/c35-31-19-22-34-21-18-28-27-23-26-15-11-8-9-13-17-30(31)32(34)29(28)16-12-7-5-3-1-2-4-6-10-14-20-33(24-26)25-27/h2,4,23,27-30,32H,1,3,5-22,24-25H2/b4-2-/t27?,28-,29-,30-,32+/m0/s1
4.3 InChlKey
VBLFJYFOCQUWGJ-GEXNIUTGSA-N
4.4 Canonical SMILES
C1CCC[C@H]2[C@H]3CCN4[C@H]2[C@@H](CCCCCCC5=CC3CN(C5)CCCC/C=C\CC1)C(=O)CC4
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
