3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 1 0 0 0 0 0999 V2000
-5.5011 -1.2634 -2.1802 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 0.8781 -0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9007 1.1706 1.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 -3.0476 -1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2304 0.3812 -0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1872 2.6219 -1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -1.5498 0.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6946 -0.1418 0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6432 -1.2601 -0.1102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4464 0.0176 -0.9282 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8206 -0.1023 1.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1599 0.6850 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7594 -0.8739 0.8593 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2046 -0.8443 0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5259 0.2613 0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6648 -1.0018 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 0.6727 0.2738 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3153 1.3569 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -2.2212 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2439 -2.4648 1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8169 1.4759 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 -1.9329 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0025 -1.5365 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8092 -0.1029 -0.6354 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6125 -2.0425 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 0.9307 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 -1.5216 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5082 -1.2665 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8278 0.2222 -0.7600 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5316 1.1480 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7941 2.1166 0.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4931 2.3873 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4247 3.4129 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6827 1.6707 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8979 1.7642 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 0.2667 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9803 -2.0774 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -0.1966 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9397 -0.4992 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 1.7355 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4121 0.6514 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3095 -0.4443 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 1.0669 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7887 1.9065 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0807 1.8650 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 -3.4134 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -2.7142 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 -2.0035 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 2.5346 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 1.1436 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 -2.5856 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 -1.1922 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 -2.6239 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5048 -0.6520 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 -2.7327 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4404 -1.6854 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0296 -2.6230 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 2.0124 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4744 0.6217 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 -2.5937 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6809 -1.4300 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0867 -1.1036 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9699 -1.7759 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9825 -1.7126 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5484 0.6617 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4833 0.8719 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 1.6460 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4951 1.6300 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 2.9418 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6932 2.9974 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3686 3.2118 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6376 4.0865 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7619 3.9375 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6914 1.1286 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 1.4670 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2540 2.7981 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 19 2 0 0 0 0
5 29 1 0 0 0 0
5 34 1 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 18 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 15 1 0 0 0 0
13 25 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 27 1 0 0 0 0
15 24 1 0 0 0 0
16 22 2 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 30 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
26 59 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 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 35 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,7S,8R,9S,13S,16S,18S)-3'-bromo-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-yl] acetate
4.2 InChl
InChI=1S/C29H41BrO5/c1-15-10-24(30)29(33-14-15)16(2)26-23(35-29)12-22-20-7-6-18-11-19(34-17(3)31)8-9-27(18,4)21(20)13-25(32)28(22,26)5/h13,15-16,18-20,22-24,26H,6-12,14H2,1-5H3/t15?,16-,18-,19-,20?,22?,23-,24?,26-,27-,28+,29?/m0/s1
4.3 InChlKey
UZOSLJNYISOLSY-WFUCIPNVSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2[C@H](CC3[C@@]2(C(=O)C=C4C3CC[C@@H]5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C)OC16C(CC(CO6)C)Br
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
