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
-0.5017 4.3237 -1.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 1.4252 2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 -0.8393 -1.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3402 -4.4119 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4240 -2.8647 -0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9247 1.0848 2.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 -0.8319 1.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 1.0565 -0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0740 0.9742 0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0310 0.7895 1.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7974 2.0645 -0.7235 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9827 2.3842 -0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2834 3.5010 -0.4152 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2921 1.2005 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 3.5457 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5243 -0.4136 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4803 -0.6564 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5103 2.5282 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 2.0440 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 -1.2196 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 -0.8550 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7040 4.5322 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0950 -2.3947 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1313 1.4678 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3548 -1.4633 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0218 -0.4771 1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 1.5423 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 -3.0996 0.4873 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7509 -1.4358 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3083 0.2133 -1.0471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7026 -2.0365 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5632 -2.4145 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 -0.0368 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5305 -1.9543 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8369 -1.1726 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7950 0.2608 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4697 -2.5594 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8617 -2.5176 -2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7560 -1.2840 2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 0.2720 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 1.4767 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 1.8514 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 2.3285 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 3.9432 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 1.1933 3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4180 -0.9268 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8168 -1.3595 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 2.6517 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 3.4004 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9765 1.6486 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 2.5605 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9416 -1.5847 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 -0.5467 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 4.5804 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 5.3253 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 3.9505 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 -2.0518 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2983 -3.1134 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7043 0.9455 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1274 0.0124 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 2.3511 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9720 1.8368 -2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9851 -3.2149 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0840 -0.6731 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8437 -0.5979 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 -2.0814 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4186 0.8259 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6143 -1.9224 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9223 0.4022 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2995 -0.6731 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3101 1.0830 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4669 -4.3300 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 -3.0033 -3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4379 -2.9295 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 -2.1667 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1917 -0.4116 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7147 -1.3669 2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 56 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 28 1 0 0 0 0
4 72 1 0 0 0 0
5 32 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 45 1 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
7 64 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 40 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 42 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
15 22 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 24 2 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 28 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 31 2 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 32 1 0 0 0 0
28 63 1 0 0 0 0
29 34 2 0 0 0 0
30 33 1 0 0 0 0
30 36 1 0 0 0 0
30 65 1 0 0 0 0
31 37 1 0 0 0 0
31 66 1 0 0 0 0
32 35 1 0 0 0 0
33 35 2 0 0 0 0
33 67 1 0 0 0 0
34 38 1 0 0 0 0
34 68 1 0 0 0 0
35 39 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 38 2 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5S,7Z,9S,11E,13R,14S,16S,17R,18S)-5,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,6,20-trione
4.2 InChl
InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25-26,28,30,33,35,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14-/t17-,19+,23-,25-,26-,28-,30+,32+/m0/s1
4.3 InChlKey
UFMHUKPYQLJSOB-BOTXPQCZSA-N
4.4 Canonical SMILES
CC1CC=CC2C(C(=C)C(C3C2(C(=O)CCC(C(=O)C(=C1)C)O)C(=O)NC3CC4=CNC5=CC=CC=C54)C)O
4.5 lsomeric SMILES
C[C@H]/1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O
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
