3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
1.0441 -2.8429 -2.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5855 -0.2845 -2.8021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5893 -0.9278 0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1488 6.0639 0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 4.0771 -0.9081 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8258 -3.4168 0.8893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9066 6.0779 0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 1.8529 1.4455 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7028 1.0086 3.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8917 -1.7640 -0.4717 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1672 -2.9812 0.4471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6501 -2.2177 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3982 -1.5931 -0.7839 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6517 -3.3101 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9457 -2.8443 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 -2.8058 1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -0.4854 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6262 -1.3702 2.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3213 -0.3371 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7552 -2.8401 -1.4138 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1651 -0.3586 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 0.5645 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 -2.9389 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7941 0.8409 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 0.7675 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4285 1.6896 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 -3.0400 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1549 1.9831 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 -3.1369 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 3.0746 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 -1.9776 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 -4.3861 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 4.0801 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0501 3.0776 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 -2.0674 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 -4.4759 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7808 5.0882 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 4.0859 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4763 -3.3165 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1696 5.0912 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8780 0.3083 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 5.9870 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 -3.8834 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8541 -1.4362 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1555 -3.0304 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 -1.4001 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 -4.3819 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3108 -2.7833 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7551 -2.1053 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2679 -3.6729 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -3.3921 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 -3.2460 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9280 -1.3328 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5509 -1.1523 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1524 -3.7753 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0681 0.5313 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2519 -2.0750 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 -3.8097 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8978 1.0749 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 0.3546 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 -2.1927 -3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8711 2.5185 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 -2.1784 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 -3.9130 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 2.3906 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 1.6706 -2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8799 0.6551 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0928 1.8701 3.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9362 -1.0352 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7483 -5.2963 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0546 4.0227 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 2.2912 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1845 -5.4555 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 3.3047 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0769 -4.3564 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 5.9167 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 0.4727 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 0.3916 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6159 1.1078 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 6.8402 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 5.0830 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 6.0893 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 61 1 0 0 0 0
2 21 2 0 0 0 0
3 35 1 0 0 0 0
3 41 1 0 0 0 0
4 37 1 0 0 0 0
4 42 1 0 0 0 0
5 38 1 0 0 0 0
5 74 1 0 0 0 0
6 39 1 0 0 0 0
6 75 1 0 0 0 0
7 40 1 0 0 0 0
7 76 1 0 0 0 0
8 24 2 0 0 0 0
8 26 1 0 0 0 0
9 24 1 0 0 0 0
9 67 1 0 0 0 0
9 68 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 56 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
25 28 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
30 34 2 0 0 0 0
31 35 1 0 0 0 0
31 69 1 0 0 0 0
32 36 2 0 0 0 0
32 70 1 0 0 0 0
33 37 2 0 0 0 0
33 71 1 0 0 0 0
34 38 1 0 0 0 0
34 72 1 0 0 0 0
35 39 2 0 0 0 0
36 39 1 0 0 0 0
36 73 1 0 0 0 0
37 40 1 0 0 0 0
38 40 2 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5R)-4-[(6aS,9aS)-4-amino-5,6,6a,7,8,9-hexahydrocyclopenta[f]isoquinolin-9a-yl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
4.2 InChl
InChI=1S/C33H40N2O7/c1-41-28-17-19(5-10-24(28)36)6-11-25(37)30(26(38)12-7-20-16-27(39)31(40)29(18-20)42-2)33-14-3-4-21(33)8-9-22-23(33)13-15-35-32(22)34/h5,10,13,15-18,21,25,30,36-37,39-40H,3-4,6-9,11-12,14H2,1-2H3,(H2,34,35)/t21-,25+,30+,33+/m0/s1
4.3 InChlKey
JQIIPLZOXDSYET-JIBZPDBRSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)CCC(=O)[C@@H]([C@@H](CCC2=CC(=C(C=C2)O)OC)O)[C@]34CCC[C@H]3CCC5=C4C=CN=C5N
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
