3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-7.9936 -0.9101 0.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3370 -0.7379 1.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8195 0.9783 -1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3723 -0.4685 0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9208 -0.6044 -0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1082 -0.8599 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 0.9496 -0.0371 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3526 1.0009 0.6452 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7859 0.6562 0.1154 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5832 -1.5805 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 -0.1970 0.1349 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6021 -1.8105 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7160 2.0262 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -1.4919 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0468 1.9428 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1922 0.4843 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 0.1979 0.6451 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5263 2.2009 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9794 1.7275 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9482 -2.0693 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 1.0661 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -0.3536 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8159 -0.8290 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1194 -0.5211 0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1175 1.6532 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1528 0.4174 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4659 -0.0539 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 -2.0344 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6749 -0.4337 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9944 0.0883 0.3361 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1849 0.1170 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4536 0.7005 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4886 -1.2515 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0142 -1.8800 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1584 -0.1487 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 1.1898 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9683 0.7422 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8406 -2.5557 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -1.6281 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 -1.6233 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0016 -2.7209 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 3.0196 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 1.9225 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2905 -1.6259 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3251 -2.3708 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 2.8200 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8752 1.9980 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 0.0130 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 3.1054 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3690 2.4672 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5756 2.0094 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4238 2.2175 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4654 -2.8781 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8270 -2.3761 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9112 2.0374 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 0.9562 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1886 0.3034 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9421 0.5403 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 -0.5520 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 -1.1934 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1570 -0.3115 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7755 2.6062 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1754 1.7558 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1399 1.4981 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7581 1.3403 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1605 0.2684 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 -0.4161 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4707 1.0365 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5800 -0.4625 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6773 -2.2881 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2647 -2.4797 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9127 -2.5592 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7327 -1.5217 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5204 -0.0125 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8394 1.1097 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6765 -0.5869 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8206 0.0797 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2549 0.7966 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2659 1.7100 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6392 -1.6260 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7430 -1.9918 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3278 -1.1867 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5635 1.0089 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 30 1 0 0 0 0
2 76 1 0 0 0 0
3 31 1 0 0 0 0
3 83 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 20 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 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 23 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 19 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
20 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 30 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 31 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
4.2 InChl
InChI=1S/C30H50O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-22,24,32-33H,8-18H2,1-7H3/t19-,20-,21+,22+,24-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
JCGYBQRUVSZLCH-FDIVVELCSA-N
4.4 Canonical SMILES
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
4.5 lsomeric SMILES
C[C@H](CC[C@H](C(C)(C)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
