3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
8.7911 1.2107 0.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3979 2.7604 -0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 -3.3856 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 -3.0407 0.5088 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 1.5805 -0.2797 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0406 0.7329 0.2249 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9413 -0.8217 0.1479 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4661 -1.2249 0.2251 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5213 -0.5890 -0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5473 1.2318 0.2061 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0794 1.4142 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 0.9294 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7198 -1.4088 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 -2.7054 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4847 0.3144 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 -1.2949 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 1.2248 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -2.5185 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 -0.9826 -2.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0948 -0.8396 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 2.6779 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9479 0.6879 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5775 1.5774 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4547 0.7192 0.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0598 -0.9395 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9850 -1.8515 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4829 0.3337 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4480 -1.5704 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 -0.8286 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4963 -0.5381 1.0190 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9367 0.2528 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9296 0.1760 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1702 2.7290 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 3.9868 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6347 1.0217 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 -1.2180 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 -0.8096 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 1.2686 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0588 2.4959 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 1.2415 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 1.4468 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2312 -1.2598 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8042 -2.4931 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 -3.1528 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 -3.3052 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5138 1.9297 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 0.2334 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5459 -0.4385 -2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 -0.7562 -2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9248 -2.0532 -2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8198 -1.4512 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9711 3.3478 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6292 3.1097 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3385 2.7226 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5571 -0.0233 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1110 1.6529 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9015 1.4477 2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7405 2.6403 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4792 -0.3068 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 1.1765 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5470 0.4402 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 0.4575 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0884 1.2038 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 -1.0943 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9685 -2.5378 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7649 -1.4248 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 0.1133 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0166 -1.5048 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6558 -0.2567 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0315 0.3135 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7183 -0.4474 3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4039 1.1273 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0057 0.3786 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3804 1.6742 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5786 3.9159 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9866 4.8443 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8640 4.1335 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 63 1 0 0 0 0
2 33 2 0 0 0 0
3 4 2 0 0 0 0
3 18 1 0 0 0 0
4 26 1 0 0 0 0
5 31 1 0 0 0 0
5 33 1 0 0 0 0
5 74 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 23 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R)-4-[(1S,2S,10S,13S,14R,17S)-17-hydroxy-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-7-yl]-2-methylbutyl]acetamide
4.2 InChl
InChI=1S/C29H43N3O2/c1-17(16-30-19(3)33)6-9-25-18(2)27-26(32-31-25)15-24-22-8-7-20-14-21(34)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17,21-24,34H,6,8-16H2,1-5H3,(H,30,33)/t17-,21+,22+,23+,24+,28+,29+/m1/s1
4.3 InChlKey
INSJZTZMBXGLBZ-KZEXERIWSA-N
4.4 Canonical SMILES
CC1=C(N=NC2=C1[C@]3(CC[C@H]4[C@@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O)C)C)CC[C@@H](C)CNC(=O)C
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
