3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 62 0 0 0 0 0 0 0999 V2000
0.6682 1.7293 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 0.9666 -2.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 5.3242 0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 0.6553 -1.0274 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4979 -3.3947 -0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3266 -4.0692 -0.3140 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9872 -1.0294 -0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1122 0.0897 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 1.4290 -1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6668 1.2915 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4516 0.4160 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 -0.6314 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3726 -0.3939 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5829 -0.7008 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 -1.9212 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 0.4745 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 -2.0489 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9405 0.3738 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 -0.9319 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3881 0.1983 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7620 -4.0358 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3444 -0.0726 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2671 -3.1993 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 1.4072 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4748 -1.1993 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 2.3802 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8478 -0.8846 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8966 -5.2274 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8599 -4.4643 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 3.6957 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 1.7952 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5517 4.1387 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 3.0973 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 4.7420 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 1.0282 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8956 2.4704 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3362 0.8186 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0658 2.2682 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7204 -1.5488 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5756 -3.3341 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4021 0.1599 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 -3.5929 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 -5.0143 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 -1.8302 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5348 -1.2795 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1791 -6.0229 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7452 -4.9270 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 -5.6624 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 -5.1871 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 -3.6031 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8309 -4.9290 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1076 1.0447 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6575 3.4380 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1412 5.2932 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 5.4522 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 4.3119 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 26 1 0 0 0 0
2 16 2 0 0 0 0
3 32 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 23 1 0 0 0 0
6 43 1 0 0 0 0
7 17 2 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 22 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 23 2 0 0 0 0
18 20 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 40 1 0 0 0 0
22 27 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 30 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 34 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methyl-10-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
4.2 InChl
InChI=1S/C27H22N4O3/c1-13(2)31-26-19(12-28-31)21(25-22(29-26)17-7-8-20(32)14(3)24(17)34-25)18-11-16-6-4-5-15-9-10-30(23(15)16)27(18)33/h4-8,11-13,28H,9-10H2,1-3H3
4.3 InChlKey
UGLWKNUQKMVSEK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C3C(=C(C4=CNN(C4=N3)C(C)C)C5=CC6=C7C(=CC=C6)CCN7C5=O)O2)C=CC1=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
