3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
-9.3172 -0.1814 -1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4468 -1.3967 2.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 0.5250 0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5955 1.2428 1.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 -0.8776 -1.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4601 -0.8121 0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6052 0.7993 -0.7678 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1622 0.8720 -1.3234 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3365 2.1400 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3918 2.0863 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6119 0.3384 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3916 -0.4336 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5557 3.3380 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1496 3.3896 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8158 -0.9530 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3624 -1.0578 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9992 -0.8869 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 -1.1880 1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5382 -1.0463 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 -2.0392 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 0.3218 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 -1.7825 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 -3.4211 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0706 -0.5072 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3590 -2.7558 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 -0.1799 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 -1.1581 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 -2.4463 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8945 1.2054 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4862 -1.6204 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7152 -0.7615 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9530 0.0421 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 0.8516 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6176 -0.7673 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0164 0.8455 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7611 0.0303 -1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3539 1.6663 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1619 1.6550 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4970 2.4644 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3992 2.4588 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2126 0.9812 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5408 2.2979 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3236 2.0983 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1986 1.9712 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4111 2.1510 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1891 1.1126 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6422 0.1600 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3630 -0.3365 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8376 -1.2596 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0900 4.2617 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4992 3.2970 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2094 3.5883 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5953 4.2228 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2912 -1.7880 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7933 -1.2136 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2984 0.0917 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 -1.5688 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 0.1447 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -2.1962 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 -0.5406 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3394 -3.6812 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 -3.5243 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8422 -4.1656 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0150 -3.7763 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -3.2248 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 1.3708 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 1.4006 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1512 1.9502 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 -1.9516 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6775 -2.5198 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2393 0.0417 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4421 -1.3876 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4525 0.0103 -2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6624 1.6868 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8808 1.6664 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6826 3.0901 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2890 3.0802 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 56 1 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 30 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 41 1 0 0 0 0
9 13 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 14 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 15 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 19 1 0 0 0 0
18 59 1 0 0 0 0
18 60 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 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 26 1 0 0 0 0
25 28 2 0 0 0 0
25 64 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
33 35 1 0 0 0 0
33 37 2 0 0 0 0
34 36 2 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
35 38 2 0 0 0 0
36 73 1 0 0 0 0
37 39 1 0 0 0 0
37 74 1 0 0 0 0
38 40 1 0 0 0 0
38 75 1 0 0 0 0
39 40 2 0 0 0 0
39 76 1 0 0 0 0
40 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4,8-dimethyl-7-(naphthalen-2-ylmethoxy)chromen-2-one
4.2 InChl
InChI=1S/C34H37NO5/c1-22-28-12-14-30(39-21-24-10-11-25-7-3-4-8-26(25)19-24)23(2)32(28)40-33(37)29(22)13-15-31(36)35-18-17-34(38)16-6-5-9-27(34)20-35/h3-4,7-8,10-12,14,19,27,38H,5-6,9,13,15-18,20-21H2,1-2H3/t27-,34-/m0/s1
4.3 InChlKey
RXVCPLLHDQGSFG-FOPBOCKXSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC3=CC4=CC=CC=C4C=C3)CCC(=O)N5CC[C@]6(CCCC[C@H]6C5)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
