3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
-0.3419 2.2180 -1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8727 0.6024 -2.8131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 -2.0892 0.3811 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3297 -2.8941 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4415 -0.3333 1.6294 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 -1.5955 0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3513 1.7049 0.3610 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4171 0.2719 0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7127 0.5609 -0.5679 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2170 0.7898 -1.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7480 0.9739 1.5651 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5595 0.1653 -1.4841 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2292 0.7796 1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4519 2.7377 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 -0.5018 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 0.6489 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 -1.2955 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -0.5010 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7882 -1.7115 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 1.8964 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0821 -0.4621 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 -1.5037 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9133 1.9623 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 0.7927 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 -3.2170 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2737 2.1992 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6289 0.7759 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4889 0.5947 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 1.5291 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 -0.9226 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2031 1.7539 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0433 0.1113 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 3.3224 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 3.4490 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 -1.9530 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 -2.5598 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1556 0.3029 -3.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 2.8078 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 -1.3640 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8333 -2.4040 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6653 -0.6696 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4209 -1.2742 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 2.9301 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7733 0.8686 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4062 -3.1455 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7474 -4.2486 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 -2.5634 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 15 2 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,7R,8S,11R)-6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
4.2 InChl
InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15-,16-,17-,19+/m1/s1
4.3 InChlKey
FLDAHLDTMBMPJD-HCWKNHCHSA-N
4.4 Canonical SMILES
CCC1=NC2CC3(C4C(C1C2CO4)O)C5=CC=CC=C5N(C3=O)OC
4.5 lsomeric SMILES
CCC1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)O)C5=CC=CC=C5N(C3=O)OC
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
