3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 92 0 1 0 0 0 0 0999 V2000
3.1003 -1.7528 0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3986 0.2912 1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 -0.0644 -2.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 -0.8242 -1.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 0.1206 -0.7317 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0859 0.4320 0.3010 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8172 -1.1928 0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 1.4620 1.9230 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.5679 1.2949 -1.2238 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3301 -0.7970 0.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8317 -0.5220 0.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3381 1.2119 -1.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8371 0.8912 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9062 -1.1860 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 -1.5829 -0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4762 0.0967 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3750 -0.7633 1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3861 -0.4325 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9459 2.5492 -0.6338 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7658 -2.8693 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9323 -0.4706 1.1150 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8136 1.0717 1.4516 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4451 -0.5047 0.7145 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8118 -0.9118 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4384 2.7953 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 0.9942 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7968 3.6722 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3762 -0.8454 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 2.0323 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2892 -0.7887 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0269 -3.2704 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 -4.0000 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9778 0.2464 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5779 1.5901 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 4.1377 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2363 1.0541 3.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2134 0.0654 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9032 -2.0452 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5817 2.2259 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8433 -1.1798 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1576 -2.2310 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5917 -1.5837 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 1.2629 -2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1052 0.0891 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 1.7267 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4279 -0.6485 2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8059 -2.2583 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9305 -0.4878 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0864 0.9892 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0324 -1.6363 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6630 -0.1972 2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1429 2.5316 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 -2.7393 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 -1.0304 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5311 1.2700 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2661 -1.0811 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8790 -1.2020 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 -1.9997 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9742 -0.4716 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 0.7687 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 2.7370 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8541 2.0289 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4351 1.5690 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 1.2532 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 3.6823 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8473 3.5989 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4778 4.6550 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5330 2.0334 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3428 3.0587 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3264 -2.5052 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 -4.1920 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 -3.4588 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 -4.1943 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 -4.9295 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 -3.7799 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8718 4.1745 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 4.9703 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 4.2925 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2613 -0.0307 3.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 1.4206 3.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 1.5011 3.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4097 -2.8891 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6945 3.2477 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4259 1.4898 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8121 -1.3350 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6138 -3.2184 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 60 1 0 0 0 0
3 18 2 0 0 0 0
4 28 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
7 57 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 39 1 0 0 0 0
9 84 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 42 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 52 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
21 54 1 0 0 0 0
22 29 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 28 1 0 0 0 0
23 56 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 35 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
29 34 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 33 2 0 0 0 0
30 38 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 34 1 0 0 0 0
33 37 1 0 0 0 0
34 39 2 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
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 40 2 0 0 0 0
38 41 2 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
40 41 1 0 0 0 0
40 85 1 0 0 0 0
41 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,9R,10aR)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-5-oxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
4.2 InChl
InChI=1S/C32H45N5O4/c1-6-19(4)26-17-36-12-8-11-27(36)32(40)37(26)30(39)31(41-32,18(2)3)34-29(38)21-13-23-22-9-7-10-24-28(22)20(15-33-24)14-25(23)35(5)16-21/h7,9-10,15,18-19,21,23,25-27,33,40H,6,8,11-14,16-17H2,1-5H3,(H,34,38)/t19-,21+,23+,25-,26+,27-,31+,32-/m0/s1
4.3 InChlKey
OPAVODIYXVLOOM-XAOZLXPPSA-N
4.4 Canonical SMILES
CC[C@H](C)[C@H]1CN2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O
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
