3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
3.9741 1.4943 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 -3.7037 0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2071 -1.1702 -2.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8094 -1.6166 0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2605 0.2382 -0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0010 -1.4935 -0.1024 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 -0.7200 0.3896 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 2.1299 -0.8215 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -0.1895 -0.7228 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2418 -0.7681 0.7515 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2908 0.8175 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 -1.8356 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1013 0.6010 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 0.2993 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 -0.3278 -2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5494 1.8708 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9383 -2.5155 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 -2.0775 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 2.8008 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 -0.9943 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7906 -0.3967 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 2.3322 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 4.1544 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 -0.9788 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 -1.2182 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9344 -0.2324 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 3.6835 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2843 4.5794 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6660 -1.1875 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9039 -1.4266 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4700 -1.4114 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2620 0.0868 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6786 -0.6939 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6670 0.0879 -2.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9767 -0.5991 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9496 0.3807 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0336 -0.8082 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2299 -1.9730 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4449 -2.8056 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 0.6133 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6416 -0.6082 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3191 -1.0887 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 2.5604 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9988 -2.7512 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6677 -2.1341 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6641 0.5361 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0144 -1.1819 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3561 1.6609 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 4.8537 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 -0.7993 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 -1.2344 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0516 -1.1431 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6969 0.5580 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 4.0349 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 5.6246 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 -1.6076 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1947 1.0193 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5607 -0.7229 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0941 0.4406 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8770 -1.0546 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2137 0.2986 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 0.5155 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8280 0.7820 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 -0.0719 -3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7616 -0.2961 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4385 -1.5914 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8740 0.4268 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5222 1.3877 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2069 0.0763 1.6433 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 29 1 0 0 0 0
3 34 1 0 0 0 0
4 31 1 0 0 0 0
4 33 1 0 0 0 0
5 32 1 0 0 0 0
5 59 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 14 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 43 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 20 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 18 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 27 1 0 0 0 0
22 48 1 0 0 0 0
23 28 1 0 0 0 0
23 49 1 0 0 0 0
24 29 1 0 0 0 0
24 50 1 0 0 0 0
25 30 2 0 0 0 0
25 51 1 0 0 0 0
26 32 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 35 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-(3-hydroxypropyl)-9-(3-methoxy-4-propoxyphenyl)-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/C28H33N3O5/c1-4-14-36-22-11-10-18(15-23(22)35-3)20-16-31-24(33)17-30(12-7-13-32)27(34)28(31,2)26-25(20)19-8-5-6-9-21(19)29-26/h5-6,8-11,15,20,29,32H,4,7,12-14,16-17H2,1-3H3/t20?,28-/m0/s1
4.3 InChlKey
CUXDBYHCWYZZKM-GPIXMLASSA-N
4.4 Canonical SMILES
CCCOC1=C(C=C(C=C1)C2CN3C(=O)CN(C(=O)[C@@]3(C4=C2C5=CC=CC=C5N4)C)CCCO)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
