3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
1.0822 -2.7839 0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 2.3245 -0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8478 0.7992 -1.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1925 -0.0487 0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 -3.5407 -0.2969 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 0.7248 0.7041 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5195 1.0718 -0.0837 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6064 -0.4122 -0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0517 -0.7079 0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9101 0.5737 0.6247 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7865 1.9650 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 -0.0989 -0.5271 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3626 -0.2166 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1580 1.6433 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5269 1.0176 0.3815 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3106 2.1487 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 -1.7124 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 2.3395 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 0.2433 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2901 -1.9793 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5488 0.2515 2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 -1.6341 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2189 1.6594 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 1.1921 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6107 -1.2469 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7628 -1.4256 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 -1.4179 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 0.1227 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2359 1.2223 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8075 -0.1494 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1644 -1.3246 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4810 -3.4935 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2839 -1.5573 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6008 1.8109 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5211 2.1510 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8935 -2.5481 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3943 3.0369 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 -0.1415 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 -1.1906 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3136 2.7306 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 2.4353 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7315 2.5756 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 1.3006 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 0.6725 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 3.1173 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 1.9032 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 -2.6689 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 -1.4365 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 3.1112 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7870 2.7335 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2373 0.5717 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1024 0.7800 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 -0.4287 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3241 1.0994 2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 -0.2701 2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 2.5434 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1205 1.9981 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 0.9328 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6722 -1.3621 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0614 -1.7246 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3123 -2.3470 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 -1.7681 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 -2.2023 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1720 -0.1306 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4916 -0.5140 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 1.1550 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 -4.0625 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5031 -3.7195 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 -3.8651 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3149 -1.7869 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2397 -0.4864 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0825 -2.0884 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4164 1.1354 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6729 2.0347 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 2.7580 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2577 1.7698 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6010 2.3349 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0591 3.1377 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4682 0.8776 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0077 3.8900 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 3.4084 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9870 2.3916 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 29 1 0 0 0 0
2 37 1 0 0 0 0
3 29 2 0 0 0 0
4 30 1 0 0 0 0
4 79 1 0 0 0 0
5 36 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 26 2 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 25 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 25 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 26 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 30 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
27 31 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
30 31 2 0 0 0 0
31 36 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4aS,6aR,6bS,12aS,14aR,14bR)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
4.2 InChl
InChI=1S/C32H45NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15,20,22,24,35H,9-14,16-17H2,1-8H3/t20-,22?,24+,29+,30-,31-,32+/m1/s1
4.3 InChlKey
IVZDMJHGZKCMBW-OROHISIGSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(CC(=C(C5(C)C)O)C#N)C)C)C)C(=O)OC)C
4.5 lsomeric SMILES
C[C@@]12CC[C@]3(CCC(C[C@@H]3[C@H]1C(=O)C=C4[C@]2(CCC5[C@@]4(CC(=C(C5(C)C)O)C#N)C)C)(C)C)C(=O)OC
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
