3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 49 0 1 0 0 0 0 0999 V2000
0.1456 0.1998 1.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 0.8584 1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0247 -1.9330 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0263 0.1891 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8073 -0.7548 0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 1.9767 -0.0829 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.4507 0.0064 -0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2170 1.3728 -0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3424 0.9377 0.8520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2765 -1.1780 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.2079 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 -0.0813 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 1.1594 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2969 -0.0794 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7760 -1.0911 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9096 2.5910 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 -1.1792 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9111 1.3367 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 -0.0436 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 -2.0290 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0918 -0.9871 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 0.2297 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 -0.9636 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0149 -1.9659 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7082 0.4023 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2448 -1.1818 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 1.2250 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7453 1.3704 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 -1.2269 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 -2.1195 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 2.7879 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 2.8878 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 1.8965 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 3.0119 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4718 3.4240 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2878 -2.1361 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3660 2.2913 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 -2.8123 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6805 -2.6852 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1334 0.1535 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2948 1.2160 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7918 -1.1931 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8589 -1.6705 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
23 24 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12R,14S)-13-methyl-5,7,17,19,25-pentaoxa-13-azaheptacyclo[12.10.1.01,12.02,10.04,8.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaene
4.2 InChl
InChI=1S/C20H17NO5/c1-21-16-5-11-4-14-15(24-8-23-14)6-12(11)20(16)7-10-2-3-13-18(25-9-22-13)17(10)19(21)26-20/h2-4,6,16,19H,5,7-9H2,1H3/t16-,19+,20+/m1/s1
4.3 InChlKey
HJDZNSLTBDNJJW-UXPWSPDFSA-N
4.4 Canonical SMILES
CN1[C@@H]2CC3=CC4=C(C=C3[C@@]25CC6=C([C@@H]1O5)C7=C(C=C6)OCO7)OCO4
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
