3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
3.6877 1.2997 0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1535 -3.5805 -0.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 -1.4773 1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3852 0.6338 0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4939 -1.4762 0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6772 -1.3033 -0.6763 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 2.4282 -0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 -0.9730 0.5392 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2473 0.0735 -0.7873 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6703 -0.6109 -0.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1568 1.0684 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 -1.5038 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 0.7994 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 0.2105 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 0.3452 -2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7755 2.0433 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 -2.4271 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9537 -2.1154 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0866 -0.6201 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 3.0427 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1426 -0.9814 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 2.4301 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1504 -1.0535 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0749 4.3996 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 -0.1879 -1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3110 3.7831 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4706 -0.6459 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 4.7525 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4487 -1.0549 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6240 -0.1893 -2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6854 -0.6228 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6484 -2.8643 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4115 -3.1315 3.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1591 -0.4908 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 -0.9641 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 -1.3099 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 -2.5547 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5285 -0.3864 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 0.3164 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2546 1.3314 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1887 2.9082 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 -1.9075 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4016 -2.9907 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 -1.9604 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9191 -0.2350 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8190 1.6979 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 5.1541 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 0.1634 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 4.0772 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2775 -0.6276 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7311 -1.3738 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5672 5.7977 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8089 0.1492 -3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6940 -0.6213 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 -3.1549 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5011 -3.4585 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1825 1.2805 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 -4.1901 3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5678 -2.5379 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -2.8408 3.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4641 -0.0310 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6033 0.2767 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9578 -0.9829 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 2 0 0 0 0
3 23 1 0 0 0 0
3 32 1 0 0 0 0
4 27 1 0 0 0 0
4 57 1 0 0 0 0
5 29 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 41 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 18 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 24 2 0 0 0 0
21 27 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
22 46 1 0 0 0 0
23 29 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 30 2 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-9-(2-ethoxy-3-methoxyphenyl)-4-(2-hydroxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
4.2 InChl
InChI=1S/C26H29N3O5/c1-4-34-23-16(9-7-11-20(23)33-3)18-14-29-21(31)15-28(12-13-30)25(32)26(29,2)24-22(18)17-8-5-6-10-19(17)27-24/h5-11,18,27,30H,4,12-15H2,1-3H3/t18?,26-/m0/s1
4.3 InChlKey
DMOFDNGZXFOIKQ-IHZSNKTASA-N
4.4 Canonical SMILES
CCOC1=C(C=CC=C1OC)C2CN3C(=O)CN(C(=O)[C@@]3(C4=C2C5=CC=CC=C5N4)C)CCO
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
