3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
0.0347 -0.1668 0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 1.7209 2.2006 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3924 -2.4437 0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7918 -1.1926 -1.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 0.6957 2.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8665 0.0584 0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 -0.3317 1.4136 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 -0.1975 -0.7663 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1874 0.6849 0.1549 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6777 -1.1901 0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1916 0.5989 -1.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6813 1.9604 -0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1051 0.8131 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 -1.9998 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 2.0566 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 2.6419 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4923 -0.1253 -2.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 2.9744 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3388 -3.0024 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 2.8656 -2.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7252 -0.0564 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2618 3.3278 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3767 -1.4378 0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8717 -1.0461 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0170 -0.3854 -0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1873 -3.9605 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5793 -3.8001 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 2.7243 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9759 0.6770 -0.1693 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3182 1.8685 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 -2.4611 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 4.4061 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 -2.7298 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3546 -3.5476 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4744 -0.7580 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 -1.8702 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1144 0.6107 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 1.6370 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 -0.5354 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7619 -1.3441 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7037 -2.5582 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 3.6822 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 -0.0179 -3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 -1.1941 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 0.2759 -3.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 3.5002 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5926 -2.4595 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 2.5609 -3.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 2.7325 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 3.9380 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5465 -1.9059 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 -1.9469 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 -0.6492 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 0.1024 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5314 -4.7780 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 -3.4633 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7748 -4.4075 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 -4.3972 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8874 -4.4795 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4182 -3.1283 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9794 3.5360 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 2.1600 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 1.0601 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8127 1.5250 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 2.5185 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 5.2155 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8211 4.8469 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3537 4.0027 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9772 -1.9639 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6776 -3.6922 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 -2.7206 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 -3.3507 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 -3.5889 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 -4.5304 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5165 0.7262 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 13 2 0 0 0 0
3 23 1 0 0 0 0
3 31 1 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
5 21 2 0 0 0 0
6 29 1 0 0 0 0
6 75 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 22 2 0 0 0 0
18 46 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
22 28 1 0 0 0 0
22 32 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 29 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 30 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5R,9S,10S,13Z,15S,18R,19S,20R)-10-hydroxy-7,7,13,17,18-pentamethyl-20-(2-methylpropyl)-2,6,8-trioxa-21-azatetracyclo[13.7.0.01,19.05,9]docosa-13,16-diene-3,22-dione
4.2 InChl
InChI=1S/C27H41NO6/c1-14(2)10-19-23-17(5)16(4)12-18-11-15(3)8-9-20(29)24-21(32-26(6,7)34-24)13-22(30)33-27(18,23)25(31)28-19/h11-12,14,17-21,23-24,29H,8-10,13H2,1-7H3,(H,28,31)/b15-11-/t17-,18-,19+,20-,21+,23-,24-,27+/m0/s1
4.3 InChlKey
CNYIRYYCTKRCHF-GMXKLAPISA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]2[C@H](NC(=O)[C@@]23[C@@H](/C=C(\CC[C@@H]([C@H]4[C@@H](CC(=O)O3)OC(O4)(C)C)O)/C)C=C1C)CC(C)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
