3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
-1.4679 -3.2721 -0.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 -1.5523 2.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8653 0.6282 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5652 3.0831 2.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7257 -1.5994 -1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 -2.0965 0.1024 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 0.4918 1.0062 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4101 -3.9843 1.9923 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1838 0.3417 0.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7539 1.4127 1.8731 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0212 -1.5720 0.1977 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7288 -2.0408 -1.0945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4263 -2.3149 -2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 -2.7617 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1919 -2.1266 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 -2.9124 1.0075 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0194 -0.0348 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -2.0316 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3536 1.9164 1.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8163 -3.0139 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7643 -0.8602 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 2.6424 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 -4.8309 1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6316 -4.7907 1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3565 -0.7431 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 2.1553 2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 -2.2337 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 -3.4532 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 1.2413 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1280 0.5821 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 4.1213 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6026 -1.6749 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 -3.0133 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4630 -2.0967 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 2.5746 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4792 1.2858 -2.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8747 -0.5391 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 0.4549 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 4.9676 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 4.6473 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3441 3.2526 -1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0801 2.6201 -2.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 6.3397 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1969 6.0195 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8689 6.8657 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5306 -2.0947 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 -1.9794 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3720 -1.2624 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7077 -1.3816 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1892 -3.0630 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5371 -3.8438 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 -2.4806 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 -3.3440 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6236 -2.5900 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 -1.6502 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -0.1519 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 2.3310 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 2.2629 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5285 2.4786 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 -4.3027 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 -5.2772 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 -5.6534 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4899 -4.2569 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5245 -5.6813 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8735 -5.1325 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 0.5432 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 -1.5261 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 -1.9495 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 -4.0941 -2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 -3.3861 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4818 1.5413 2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 3.0672 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0524 0.8049 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 -0.6439 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 0.4524 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 4.5735 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 3.9979 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 4.2893 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3479 3.1679 -3.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 6.9987 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1936 6.4288 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7022 7.9341 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1179 -1.8183 -3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7038 -3.1725 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5081 -1.6079 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 26 2 0 0 0 0
5 34 1 0 0 0 0
5 46 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 56 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 21 1 0 0 0 0
9 29 1 0 0 0 0
9 66 1 0 0 0 0
10 26 1 0 0 0 0
10 38 1 0 0 0 0
10 71 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
13 14 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 18 1 0 0 0 0
16 53 1 0 0 0 0
18 21 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
19 57 1 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
21 25 2 0 0 0 0
22 31 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 30 1 0 0 0 0
25 67 1 0 0 0 0
27 32 1 0 0 0 0
27 68 1 0 0 0 0
28 33 2 0 0 0 0
28 69 1 0 0 0 0
29 30 1 0 0 0 0
29 35 2 0 0 0 0
30 36 2 0 0 0 0
31 39 2 0 0 0 0
31 40 1 0 0 0 0
32 34 2 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
33 70 1 0 0 0 0
35 41 1 0 0 0 0
35 72 1 0 0 0 0
36 42 1 0 0 0 0
36 73 1 0 0 0 0
37 38 2 3 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
39 43 1 0 0 0 0
39 76 1 0 0 0 0
40 44 2 0 0 0 0
40 77 1 0 0 0 0
41 42 2 0 0 0 0
41 78 1 0 0 0 0
42 79 1 0 0 0 0
43 45 2 0 0 0 0
43 80 1 0 0 0 0
44 45 1 0 0 0 0
44 81 1 0 0 0 0
45 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-benzyl-6-[2-(dimethylamino)-3-(1H-indol-2-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione
4.2 InChl
InChI=1S/C36H39N5O5/c1-40(2)30(22-26-20-24-11-7-8-12-28(24)38-26)36(44)41-18-16-32-33(41)35(43)39-29(19-23-9-5-4-6-10-23)34(42)37-17-15-25-21-27(46-32)13-14-31(25)45-3/h4-15,17,20-21,29-30,32-33,38H,16,18-19,22H2,1-3H3,(H,37,42)(H,39,43)
4.3 InChlKey
WEFMVTTVBXAYDD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(CC1=CC2=CC=CC=C2N1)C(=O)N3CCC4C3C(=O)NC(C(=O)NC=CC5=C(C=CC(=C5)O4)OC)CC6=CC=CC=C6
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
