3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
2.7225 0.2405 1.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 -1.6214 -0.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1502 -0.8362 -0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 1.3435 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5673 -3.7136 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 1.3200 0.0438 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2707 -2.4038 -0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4426 0.5247 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 -1.5541 0.9286 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3259 0.1718 -0.0081 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0092 -0.8064 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6786 0.0870 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 0.8477 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 -0.5346 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7680 1.0509 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3394 1.5499 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4959 -0.5415 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 0.5461 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 2.3016 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2124 1.8262 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1939 2.8755 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 -2.4416 2.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -0.4004 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7956 1.9335 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5774 2.1539 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0953 -0.0453 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 1.1966 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 -3.3930 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2554 0.0503 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 -1.7278 -2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 1.4580 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 -0.3456 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 -0.2748 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8083 -1.5234 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 0.1285 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 -0.9393 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3546 1.4758 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2169 -0.0716 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7025 -0.3419 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 -1.5247 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7461 0.5602 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8466 1.8972 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1949 2.6362 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0951 1.3386 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 1.8453 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9366 3.1218 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 3.3876 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1708 3.6243 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 -1.8397 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5112 -3.0353 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 -3.1381 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9306 -2.2946 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1273 2.3499 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 2.7360 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 1.2054 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 3.1348 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 -3.9080 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9063 -0.4163 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8261 0.1897 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2369 -1.6267 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5755 -0.9712 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8643 -2.7183 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 23 1 0 0 0 0
2 30 1 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 28 2 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 52 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R)-4-cyclopentyl-1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide
4.2 InChl
InChI=1S/C23H32N2O5/c1-23(24-13-26,19(27)10-15-6-4-5-7-15)12-17-20-16(8-9-25(17)2)11-18-21(22(20)28-3)30-14-29-18/h11,13,15,17H,4-10,12,14H2,1-3H3,(H,24,26)/t17-,23+/m0/s1
4.3 InChlKey
FPAPHBQBVPMACY-GAJHUEQPSA-N
4.4 Canonical SMILES
C[C@@](C[C@H]1C2=C(C3=C(C=C2CCN1C)OCO3)OC)(C(=O)CC4CCCC4)NC=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
