3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 86 0 1 0 0 0 0 0999 V2000
-3.5635 -0.2168 -0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2865 -0.8912 0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0024 0.9180 -0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3065 1.8339 0.4964 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.7286 -1.6939 -0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 0.5224 0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1742 1.2767 -0.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5362 0.7620 -0.5752 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2867 0.8504 -0.1317 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4775 -0.6855 -0.0851 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9750 -0.9894 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5301 1.1140 -1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9492 0.5667 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9969 -1.0814 0.1448 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4665 -1.2938 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 2.1226 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 1.5193 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 1.0830 1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7372 0.4813 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 -0.0893 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 -1.0692 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 1.0491 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -2.5071 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2277 -0.3656 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2421 -1.3315 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2650 -0.2762 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7938 0.3932 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9459 -0.4121 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3219 2.8724 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7171 -1.7001 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2148 -1.0565 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1197 0.0281 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3614 1.3222 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1792 -3.0558 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 2.3512 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 1.2369 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -1.0895 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -1.4554 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 -1.5098 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 0.4487 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 2.0903 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5333 1.0595 -2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -0.4949 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 -2.3851 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 -0.9484 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6641 2.4278 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 2.9284 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8779 2.6031 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 1.3636 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 0.7032 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 0.7882 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5576 2.1764 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 -0.1012 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -1.8228 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 1.7237 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1126 -2.8852 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 -2.5401 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5330 -3.2243 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6886 0.4090 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3698 -1.3033 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6819 -1.1916 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4294 -2.3808 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4842 -0.3532 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1077 0.2648 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6917 0.9655 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 0.8122 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8869 3.8076 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7573 3.0777 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1305 2.6095 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 -2.3070 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1381 -2.1519 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9993 -1.0407 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 -1.6217 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2073 -0.3155 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1138 0.0738 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6407 2.0455 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 1.7837 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 -3.6952 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6090 -3.5151 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9708 -3.0484 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 28 1 0 0 0 0
2 32 1 0 0 0 0
3 28 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
4 29 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 22 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 28 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C29H46N2O3/c1-25-11-12-29(32-17-18-33-29)19-21(25)5-6-22-23(25)7-9-26(2)24(22)8-10-27(26)20-31(4)28(34-27)13-15-30(3)16-14-28/h5,22-24H,6-20H2,1-4H3/t22-,23-,24+,25-,26-,27-/m0/s1
4.3 InChlKey
YMCDKPBEFRXSQH-DSKHAUODSA-N
4.4 Canonical SMILES
C[C@]12CCC3(CC1=CC[C@H]4[C@@H]2CC[C@]5([C@@H]4CC[C@]56CN(C7(O6)CCN(CC7)C)C)C)OCCO3
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
