3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 95 0 1 0 0 0 0 0999 V2000
-1.1266 1.2438 -2.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9902 0.5613 -1.0852 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.1141 -1.3885 2.2056 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3887 2.4665 1.3037 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 -0.4433 -0.4898 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4616 0.6607 0.9283 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7771 -0.0168 -0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0385 0.3628 1.3457 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6761 0.1192 -1.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3998 0.0386 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 2.2350 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 -1.0887 1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 0.7098 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6852 0.5221 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -1.5632 2.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 -1.0901 -2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5520 1.1654 -2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 -0.3518 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 2.8493 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1653 -2.1095 2.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 1.3128 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3578 -2.4885 -1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4329 0.2395 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 -3.6146 2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 3.6822 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 0.7107 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9215 1.5301 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5484 -3.3996 -2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3534 -3.9139 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7867 2.7814 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5822 3.6235 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7865 1.2565 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 -4.0836 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2355 -4.0787 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5911 2.9991 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7864 0.3872 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8203 2.4537 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 -0.6635 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1971 0.3982 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8024 -1.7057 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8886 -0.6371 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1993 -1.6727 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 -1.0848 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 0.9941 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3078 0.5829 2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 0.1370 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 2.6443 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 2.6299 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2455 -1.1639 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 -1.7711 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4038 0.7860 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5928 -2.6167 3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 -1.0172 3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -0.8834 -3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4793 -1.1135 -3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9452 2.1745 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8523 0.5982 -3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9534 -1.2724 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 -0.6813 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0224 3.5219 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7903 2.0998 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1506 -1.7180 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 -1.9681 4.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -2.4349 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 -2.9569 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3753 0.3659 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2021 -0.5284 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0260 -4.0557 3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 -4.1157 2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 4.3969 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 1.6708 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9958 1.3973 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8630 -3.5510 -3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9781 -3.1412 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 -4.8533 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8496 2.5299 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6594 3.4219 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 4.2857 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 -5.0423 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3188 -3.3115 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 -4.7178 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 -1.0551 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 3.9243 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 2.9328 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7487 1.1989 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2662 -2.5124 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9753 -0.6316 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7552 -2.4675 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 21 2 0 0 0 0
4 35 1 0 0 0 0
5 26 1 0 0 0 0
5 38 1 0 0 0 0
5 82 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 43 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 44 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 19 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 15 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 14 2 0 0 0 0
13 21 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 22 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 23 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 25 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 24 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 26 1 0 0 0 0
22 28 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 27 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 29 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
25 31 2 0 0 0 0
25 70 1 0 0 0 0
26 32 2 0 0 0 0
27 30 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 34 2 0 0 0 0
28 73 1 0 0 0 0
29 33 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
32 36 1 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
35 37 2 0 0 0 0
35 83 1 0 0 0 0
36 38 1 0 0 0 0
36 39 2 0 0 0 0
37 84 1 0 0 0 0
38 40 2 0 0 0 0
39 41 1 0 0 0 0
39 85 1 0 0 0 0
40 42 1 0 0 0 0
40 86 1 0 0 0 0
41 42 2 0 0 0 0
41 87 1 0 0 0 0
42 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9Z,13R,14R,22Z,29R)-27-(9H-pyrido[3,4-b]indol-1-yl)-2-oxa-4,17-diazapentacyclo[12.11.2.11,4.113,17.013,29]nonacosa-9,22,26-triene
4.2 InChl
InChI=1S/C37H46N4O/c1-4-8-14-23-41-27-42-37-20-12-6-2-3-7-13-22-40-24-18-31(36(26-40,35(37)41)19-11-5-1)30(25-37)33-34-29(17-21-38-33)28-15-9-10-16-32(28)39-34/h1-2,5-6,9-10,15-17,21,25,31,35,39H,3-4,7-8,11-14,18-20,22-24,26-27H2/b5-1-,6-2-/t31-,35+,36-,37-/m0/s1
4.3 InChlKey
UGCYRVLGGIUEDG-NXZQMIPRSA-N
4.4 Canonical SMILES
C1CCN2CC[C@H]3C(=C[C@@]4(CC/C=C\C1)[C@H]5[C@]3(C2)CC/C=C\CCCCN5CO4)C6=NC=CC7=C6NC8=CC=CC=C78
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
