3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-4.9862 -0.6414 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 0.3683 2.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 -2.5441 -0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 -1.2541 1.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 1.8267 -1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 3.0459 -0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -2.9795 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 0.6293 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 1.7767 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7774 0.6596 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 0.7324 1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7354 1.7507 -1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6162 0.6366 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2279 1.7672 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 0.5899 1.5829 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6842 -0.5533 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6900 -1.0957 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 -1.1000 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4342 -2.1664 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 -2.1552 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 -0.8386 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1617 -2.7255 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 -1.7402 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 0.2059 2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 -1.9477 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1935 -3.3271 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0647 -2.5518 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 -1.0594 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0555 -0.2915 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9207 -0.4477 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 1.0881 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8718 0.9318 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9147 1.6997 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 1.1801 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6503 3.4923 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 2.2090 -2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 4.8289 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 1.7222 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 2.7424 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0331 1.5576 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0628 -0.2091 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7392 1.6772 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8643 -0.0633 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4801 2.6163 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4902 0.8569 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4918 -0.3268 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6780 0.7223 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7977 1.6824 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4970 2.7297 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 1.5109 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2369 -2.5700 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 1.1376 3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9555 -3.5484 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0880 -0.1424 3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 0.5043 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3034 1.1293 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2282 -3.5165 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 -4.4007 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 -3.1489 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1031 -2.8966 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 -2.7780 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3840 -0.7907 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6703 -1.0355 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5906 1.3951 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 0.7170 -3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5725 0.4193 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 2.7739 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 3.5981 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 2.6897 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 1.7476 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 3.0010 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5345 5.5646 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 4.7394 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 5.2070 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 52 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 25 2 0 0 0 0
5 31 1 0 0 0 0
5 34 1 0 0 0 0
6 33 1 0 0 0 0
6 35 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 16 1 0 0 0 0
15 50 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
34 36 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 37 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R)-N-[2-(3,4-diethoxyphenyl)ethyl]-9-hydroxy-1-methylspiro[8,9-dihydrofuro[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
4.2 InChl
InChI=1S/C30H37NO6/c1-4-34-22-10-9-20(17-25(22)35-5-2)13-16-31-29(33)28-19(3)26-23(36-28)11-12-24-27(26)21(32)18-30(37-24)14-7-6-8-15-30/h9-12,17,21,32H,4-8,13-16,18H2,1-3H3,(H,31,33)/t21-/m1/s1
4.3 InChlKey
BKTYFRZJQCZGTL-OAQYLSRUSA-N
4.4 Canonical SMILES
CCOC1=C(C=C(C=C1)CCNC(=O)C2=C(C3=C(O2)C=CC4=C3[C@@H](CC5(O4)CCCCC5)O)C)OCC
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
