3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 86 0 1 0 0 0 0 0999 V2000
-9.0188 -1.6254 -1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3655 0.2361 2.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 3.9373 -0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2302 3.8855 0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 4.0333 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3796 -0.2669 0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8494 -2.3448 -0.7213 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6204 -1.6509 -1.3569 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9960 -3.7874 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3425 -2.4972 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7865 -2.2856 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4092 -0.2417 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7183 -4.6109 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5361 -3.9076 -1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5612 -0.8591 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3544 0.2441 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1692 0.8344 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 1.3466 1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 1.9298 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 1.3013 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 3.3131 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 2.0142 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 3.3129 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -0.1225 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 1.4495 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 4.0852 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 2.1904 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4334 3.4756 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0779 1.9621 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9271 5.4688 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 3.1085 -1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9061 0.8165 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 0.9298 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5718 -0.4124 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8522 -0.1859 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3776 -1.5281 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5177 -1.4149 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3531 -2.5728 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4098 -2.8560 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1021 -3.4056 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2156 -3.9723 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9078 -4.5219 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -4.8053 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8107 -1.5167 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8165 -4.2916 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3008 -3.7683 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 -2.0135 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0299 -2.5598 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7262 -2.6565 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9808 -2.9238 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 0.2025 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2416 0.4131 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4948 -4.8025 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8679 -5.5898 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6959 -3.8584 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 -4.4934 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4179 -0.2193 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4618 -0.8673 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0529 -1.6399 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 0.0571 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5216 1.6501 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 0.5554 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5990 2.1093 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 -0.6549 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 -0.7136 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 -0.1507 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8924 0.4485 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1403 5.4615 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 6.1112 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8173 5.9199 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 3.4147 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3222 1.8776 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 -0.5199 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7371 -0.0807 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1029 -2.4785 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6195 -2.2171 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2826 -3.1993 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0384 -4.1930 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7124 -5.1705 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5917 -5.6744 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 59 1 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 31 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 44 1 0 0 0 0
9 13 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 14 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 15 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 14 1 0 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
15 57 1 0 0 0 0
15 58 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
18 19 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 72 1 0 0 0 0
34 36 2 0 0 0 0
34 73 1 0 0 0 0
35 37 2 0 0 0 0
35 74 1 0 0 0 0
36 37 1 0 0 0 0
36 75 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 76 1 0 0 0 0
40 42 2 0 0 0 0
40 77 1 0 0 0 0
41 43 2 0 0 0 0
41 78 1 0 0 0 0
42 43 1 0 0 0 0
42 79 1 0 0 0 0
43 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[3-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5,9-dimethyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C37H37NO5/c1-23-29(15-16-33(39)38-19-18-37(41)17-7-6-10-28(37)21-38)36(40)43-35-24(2)34-31(20-30(23)35)32(22-42-34)27-13-11-26(12-14-27)25-8-4-3-5-9-25/h3-5,8-9,11-14,20,22,28,41H,6-7,10,15-19,21H2,1-2H3/t28-,37-/m1/s1
4.3 InChlKey
CZLCKUSTJXXOCZ-KWXDVARASA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=CO3)C4=CC=C(C=C4)C5=CC=CC=C5)C)CCC(=O)N6CC[C@@]7(CCCC[C@@H]7C6)O
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
