3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
1.1077 -0.4912 0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 3.2093 -0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 -4.2730 -2.2111 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 -1.6154 -1.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5450 -0.4405 2.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4063 1.8349 2.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 0.0376 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4756 -0.2942 -0.3282 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6789 0.8665 0.7286 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3364 -1.2802 0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5473 2.1017 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 -1.8296 1.6421 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0354 0.3504 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 0.2974 2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0414 -0.6912 2.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0499 2.6037 -1.1141 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9397 1.4902 -2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 -2.4502 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 -1.1209 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 1.8225 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3721 3.2616 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6574 -2.7240 2.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5415 -2.3305 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1144 -1.1901 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2120 -0.8520 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 -3.1623 -1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1050 -1.6853 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 0.2976 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 -2.8371 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 -1.1187 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 0.9262 0.3830 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1413 2.3684 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4580 0.8652 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1118 2.5661 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4503 2.1307 -2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 4.0138 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 -0.6573 3.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6769 1.2972 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6271 -2.4480 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0145 0.7412 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 -0.4008 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 1.0980 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0586 -0.1861 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -1.1116 3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 -0.1439 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7232 3.3838 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9312 1.1127 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5084 1.8968 -3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 -3.4252 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 -2.3227 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5613 -2.0181 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 -1.4585 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5164 -0.5758 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6173 2.7548 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3512 1.1583 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4368 1.3970 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7907 4.1957 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 3.0561 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3175 3.4447 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 -2.1801 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -3.0914 3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4340 -3.6046 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 3.5578 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8310 0.2906 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 1.2424 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 -3.4586 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 -4.7200 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 0.5492 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9350 3.0057 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 2.7591 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3199 1.9401 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4835 2.3626 -3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 1.0519 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2917 2.6433 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7729 4.1219 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8511 4.3341 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 4.6935 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 -1.7336 3.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4515 -0.1689 4.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6549 -0.2873 4.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 63 1 0 0 0 0
3 26 1 0 0 0 0
3 67 1 0 0 0 0
4 30 2 0 0 0 0
5 33 1 0 0 0 0
5 37 1 0 0 0 0
6 33 2 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 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 34 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-4-methylpentanoate
4.2 InChl
InChI=1S/C30H43NO6/c1-16(2)12-21(27(35)36-7)31-15-20-18(26(31)34)13-22(32)19-14-30(37-25(19)20)17(3)8-9-23-28(4,5)24(33)10-11-29(23,30)6/h13,16-17,21,23-24,32-33H,8-12,14-15H2,1-7H3/t17-,21?,23+,24-,29+,30-/m1/s1
4.3 InChlKey
IYKHWMJVYVKPCL-BJCNONKPSA-N
4.4 Canonical SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)C(CC(C)C)C(=O)OC)O)C)O)(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)C(CC(C)C)C(=O)OC)O)(CC[C@H](C2(C)C)O)C
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
