3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
-2.2327 2.7366 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 1.7448 -1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5083 -0.3170 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7979 1.7534 0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8778 1.4107 0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 -2.1300 0.9681 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 0.1895 1.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2935 0.8846 -0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0493 -0.7972 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 1.9337 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0222 -0.5195 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 -0.1200 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 -1.7715 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0465 1.8085 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 0.8389 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7474 1.1145 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 -2.7538 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 -1.1392 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4078 0.8084 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 -2.1743 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 -4.1072 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 1.3524 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 1.0911 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 -1.1919 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1820 -0.2280 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 -3.5247 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 -4.4751 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9597 1.5667 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6194 1.3056 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 1.5433 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0258 2.5277 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8566 -1.0772 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2534 1.7161 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8263 0.4485 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 0.9270 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8788 2.2068 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3792 2.8555 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6787 -2.6025 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 -1.8809 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 -1.4574 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 -4.8493 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 1.3736 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 0.8985 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2301 -1.9893 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9054 -3.8328 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6976 -5.5188 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6175 1.7513 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9496 1.2716 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9635 3.5256 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9858 2.0887 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9609 2.6320 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3951 -0.6512 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9432 -1.0438 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5494 -2.1208 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 1.9031 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8001 2.5128 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1075 0.7266 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 31 1 0 0 0 0
3 25 1 0 0 0 0
3 32 1 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 11 2 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
15 19 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 21 2 0 0 0 0
18 24 2 0 0 0 0
18 39 1 0 0 0 0
19 25 2 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 27 1 0 0 0 0
21 41 1 0 0 0 0
22 28 1 0 0 0 0
22 42 1 0 0 0 0
23 29 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-12-(4-methoxyphenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
4.2 InChl
InChI=1S/C27H24N2O4/c1-31-16-10-8-15(9-11-16)19-14-29-25(24-22(19)17-6-4-5-7-20(17)28-24)18-12-13-21(32-2)26(33-3)23(18)27(29)30/h4-13,19,25,28H,14H2,1-3H3
4.3 InChlKey
WSSOCNIZDFFRJM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2CN3C(C4=C(C3=O)C(=C(C=C4)OC)OC)C5=C2C6=CC=CC=C6N5
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
