3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-0.3025 -2.3176 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 -0.8594 -1.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1896 0.5949 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 1.4378 -0.3253 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.5101 0.1726 -0.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1098 -0.5096 -1.3482 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0276 -0.6864 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 0.5084 -2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 1.8465 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 0.3559 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3395 2.4648 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 -2.1693 0.9921 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7809 -1.9582 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6406 1.2351 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0451 3.1016 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5517 -2.7118 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 2.1167 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9000 -0.3606 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 1.3396 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 -0.2225 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 0.6017 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0959 -3.6430 2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 -0.3370 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2129 -0.5319 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 -0.2871 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1267 -0.6561 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 0.4268 -3.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8647 0.3941 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0430 2.4267 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7994 2.4383 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 2.0549 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 3.2583 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 -2.7527 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7793 -2.4042 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 3.9074 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 3.5761 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 -3.7696 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7137 1.5098 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 2.7065 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5372 -1.0296 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 2.0001 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 -3.6797 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 -4.3640 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 -3.9209 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 0.1702 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 -1.1735 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,17S,20S)-20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene
4.2 InChl
InChI=1S/C19H23NO3/c1-21-15-5-4-14-6-8-20-7-2-3-13-9-17-18(23-12-22-17)10-16(13)19(14,20)11-15/h4-5,9-10,14-15H,2-3,6-8,11-12H2,1H3/t14-,15-,19+/m1/s1
4.3 InChlKey
PMBXAKHNZRLXJE-CLCXKQKWSA-N
4.4 Canonical SMILES
CO[C@H]1C[C@@]23[C@@H](CCN2CCCC4=CC5=C(C=C34)OCO5)C=C1
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
