3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
3.6083 -0.5199 -3.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -3.3269 1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -3.2213 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 2.0655 -1.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0175 0.3805 -1.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1127 -1.1052 1.6815 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 2.5445 -0.2415 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 -0.1326 1.1272 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3717 1.3270 1.2398 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8558 1.2304 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 -0.1981 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 -1.2591 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 0.2336 1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1307 1.1843 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 1.7712 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 0.1588 -2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 -2.2111 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 3.5501 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8750 1.5773 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 3.0695 1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3974 3.7031 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6915 0.8133 -3.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 2.6307 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 1.8585 1.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2838 2.4949 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2305 2.1030 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 -1.9962 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 -3.1710 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 -2.1074 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1555 -4.1852 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 -2.0570 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3249 -4.1346 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2129 -3.0704 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 -0.2535 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 2.3056 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 2.0334 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 1.3436 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 0.3507 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3272 -1.2345 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 -1.2470 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8866 -2.2345 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 0.3693 3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 0.3175 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 4.5328 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1297 2.1335 -2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4272 2.9556 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 3.8916 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 2.8445 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4118 3.9100 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 4.5816 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 0.7018 -4.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7923 1.6267 3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3873 0.9845 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9816 1.6390 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3185 2.7261 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6809 2.8973 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8284 1.1988 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5216 -1.7129 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 -1.2080 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5932 -1.3207 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -5.0148 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6267 -1.2322 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5443 -4.9239 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1243 -3.0318 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 23 2 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
7 46 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 2 0 0 0 0
15 19 1 0 0 0 0
16 22 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
31 33 2 0 0 0 0
31 62 1 0 0 0 0
32 33 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide
4.2 InChl
InChI=1S/C26H31N3O4/c30-23-12-11-22(27-26(32)19-7-3-1-4-8-19)25-20-13-18(15-29(23)25)14-28(16-20)24(31)17-33-21-9-5-2-6-10-21/h2,5-6,9-12,18-20H,1,3-4,7-8,13-17H2,(H,27,32)/t18-,20+/m0/s1
4.3 InChlKey
BQKCCDAAGOGBSQ-AZUAARDMSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(=O)NC2=C3[C@@H]4C[C@@H](CN(C4)C(=O)COC5=CC=CC=C5)CN3C(=O)C=C2
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
