3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
3.8733 -3.0130 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2484 1.5445 2.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4896 3.2550 0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 -2.8609 -1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 -4.6323 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 1.5599 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0396 -0.6771 -0.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3524 1.1000 0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7222 0.8314 -2.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2273 1.8338 -0.5530 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8819 1.8022 -2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4951 1.2836 -1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -0.5741 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0186 2.3628 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 0.4586 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4871 0.3303 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3317 -1.9742 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 1.2197 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8234 -0.9642 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 -2.0727 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 0.4175 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0743 -0.9178 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 -1.8879 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 2.4861 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 -1.9196 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5196 -2.7765 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7725 3.0497 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 -2.8397 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5452 -3.6968 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2059 -3.7283 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 4.3162 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 2.3125 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3779 4.8455 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9441 2.8418 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2906 4.1083 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0462 -1.9197 -2.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5164 -5.5047 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4236 0.8038 -3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 2.5294 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6013 2.8024 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7471 1.4831 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1092 2.2233 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6936 0.5469 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 -1.2444 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 -0.9950 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2524 2.4110 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7803 3.3858 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9414 1.1947 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5213 -1.0177 2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5221 -3.0561 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 -1.3672 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1929 0.5447 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 -1.2138 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 -2.7623 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7747 -4.3557 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4229 4.9039 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 1.3381 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6479 5.8314 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 2.2714 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2703 4.5210 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 -2.0762 -3.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0073 -2.0967 -3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2175 -0.8882 -2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 -4.9511 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 -6.1568 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3323 -6.1546 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 24 2 0 0 0 0
4 28 1 0 0 0 0
4 36 1 0 0 0 0
5 30 1 0 0 0 0
5 37 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
8 52 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 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 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 2 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 29 2 0 0 0 0
26 54 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide
4.2 InChl
InChI=1S/C29H29N3O5/c1-36-25-12-11-19(15-26(25)37-2)14-23(30-28(34)21-7-4-3-5-8-21)29(35)31-16-20-13-22(18-31)24-9-6-10-27(33)32(24)17-20/h3-12,14-15,20,22H,13,16-18H2,1-2H3,(H,30,34)/b23-14-/t20-,22+/m1/s1
4.3 InChlKey
KWBMJFYVRSPKSZ-ZKTZWHLUSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)/C=C(/C(=O)N2C[C@H]3C[C@@H](C2)C4=CC=CC(=O)N4C3)\NC(=O)C5=CC=CC=C5)OC
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
