3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 1 0 0 0 0 0999 V2000
0.7668 -4.3629 -1.6933 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.4654 0.8611 1.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8283 1.9605 -1.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 3.6511 0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7137 -0.9342 0.9364 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6966 -0.6903 0.0691 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.8546 0.3281 0.7147 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6005 0.3668 -0.5957 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1493 1.4530 0.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3817 -0.9855 -0.4551 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.9208 0.1567 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1785 2.4855 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1151 -0.8037 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2431 1.7327 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 2.8966 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 -2.0950 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 -0.0933 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 -1.9412 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3854 -0.4327 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 -1.8530 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9436 -2.7943 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 -1.2735 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 2.6928 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 4.0150 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 -2.4707 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 -1.8697 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 0.2649 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 1.9860 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 -1.5102 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 1.0506 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6095 -0.6766 2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 1.8944 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 1.7924 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 3.5681 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6887 3.4964 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 -1.9479 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 -3.0882 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 -0.7147 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 0.8655 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7259 -2.2545 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5585 -1.5695 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1747 -2.6548 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 2.1559 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3498 2.7776 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1455 4.6576 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 4.5570 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 -3.1705 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8917 -1.9981 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 -2.8226 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 -1.4476 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 20 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
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
13 19 2 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aS,7aR,12bS)-11-bromo-9-methoxy-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
4.2 InChl
InChI=1S/C20H24BrNO4/c1-22-6-5-19-12-3-4-20(24-7-8-25-20)18(19)26-17-15(23-2)10-13(21)11(16(17)19)9-14(12)22/h10,12,14,18H,3-9H2,1-2H3/t12-,14+,18-,19+/m1/s1
4.3 InChlKey
ZABOYUCAGYOXEK-WQOWLQHVSA-N
4.4 Canonical SMILES
CN1CC[C@]23[C@H]4[C@@H]1CC5=C(C=C(C(=C52)O[C@H]3C6(CC4)OCCO6)OC)Br
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
