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
-7.7399 1.1670 -0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -2.0745 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1924 3.6213 0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8487 2.1621 2.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 0.1233 -0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7077 0.5100 -0.4456 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6940 1.4517 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7109 -0.8762 0.6699 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4517 -1.6626 0.2223 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6991 -0.2606 0.4390 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4305 0.1774 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 -0.6636 -0.3784 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3614 0.9454 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 -1.7710 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 -0.1639 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 -0.9304 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9648 0.5915 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8650 -1.5479 -0.4540 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3641 -2.2880 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 -2.3871 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 1.8403 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8502 -2.8288 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8815 0.5817 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5349 1.1678 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2011 -0.8349 -0.6304 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0459 -0.2974 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6840 1.7671 1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 -1.7221 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 -0.3817 -2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7858 -1.0939 -0.4461 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9978 0.1296 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3410 1.3657 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5593 1.7974 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4955 2.3852 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4509 2.3601 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6844 1.6075 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 -0.2746 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0531 -1.0883 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5263 1.1733 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 -0.5018 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 1.4938 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 0.0522 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 -2.3740 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 -2.4661 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 0.7400 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 -0.8996 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7414 -1.5954 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7023 -0.1945 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7696 -2.2506 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3440 -1.6498 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0116 -3.2689 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 -3.4292 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 -2.0086 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0744 2.0627 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2519 2.7923 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0081 -3.3245 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3853 -3.6154 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 -2.5031 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3193 0.3132 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0093 1.1779 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 1.2751 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2584 0.0482 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7346 -0.6650 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2797 -1.1625 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9810 0.2551 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 1.4250 2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5988 2.3443 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9545 2.4702 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3577 -2.6634 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3428 -2.0235 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 0.1787 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5669 0.2970 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 -1.2359 -2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9560 -0.9110 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8612 -0.0490 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6365 -1.6984 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6961 2.3644 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7296 0.9606 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4461 2.4371 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2896 4.3074 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 30 1 0 0 0 0
2 76 1 0 0 0 0
3 34 1 0 0 0 0
3 80 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 21 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 74 1 0 0 0 0
31 32 2 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-4-hydroxy-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
4.2 InChl
InChI=1S/C30H46O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-23,31H,7-15,17H2,1-6H3,(H,33,34)/b19-16+/t18-,20?,21-,22+,23+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
WQMAGDSBYCIARL-VXEOXPBSSA-N
4.4 Canonical SMILES
CC(CC(C=C(C)C(=O)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
4.5 lsomeric SMILES
C[C@H](CC(/C=C(\C)/C(=O)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)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
