3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
0.0175 2.3340 1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3988 -1.8919 -0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2809 -2.9348 -0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 -0.0876 -1.6456 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.9008 -1.6076 -0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0814 1.8679 -0.0144 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6251 0.3793 -0.0384 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5290 1.1900 -1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4862 0.8539 1.0655 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0723 0.9033 1.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0039 1.0107 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2559 0.3102 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 2.8931 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3774 -0.2266 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5049 -0.2496 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 0.6265 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -1.1879 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8313 -0.5894 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 -0.2816 -3.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0310 -1.1007 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 1.8187 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2106 -0.6703 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2518 1.7630 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -2.1649 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9236 0.5288 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 -3.4865 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9870 2.4163 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 1.9089 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0930 1.4024 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8069 0.6587 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 0.4409 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 2.0065 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 0.6070 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2199 -0.7830 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6636 3.5208 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 3.5733 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 -1.1992 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1964 0.5406 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 0.4609 -3.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6970 -1.2789 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 -0.2222 -3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9044 -1.0508 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3494 2.7780 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -1.6200 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8267 2.6854 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 -1.8173 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6061 -2.4901 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3582 -3.0375 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0099 0.5106 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 -3.4249 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 -2.9796 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 -4.5406 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 17 2 0 0 0 0
3 5 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
18 22 2 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
4.2 InChl
InChI=1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15-,18-,19+,21-/m0/s1
4.3 InChlKey
SJKRPUOXUNOPOP-YDAOCWKESA-N
4.4 Canonical SMILES
CC=C1CN(C2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC)C
4.5 lsomeric SMILES
C/C=C/1\CN([C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC)C
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
