3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 1 0 0 0 0 0999 V2000
1.2055 -0.6087 -0.3070 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2377 -0.6158 0.4584 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0077 0.6809 0.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0030 0.7128 0.0755 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5435 0.7530 -0.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4997 0.8090 0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2383 -0.5882 0.1368 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0450 -1.8674 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2164 1.9720 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 1.9748 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 -1.8801 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1986 -0.5923 0.5456 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5011 -1.8215 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -0.6360 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5092 -1.5783 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2132 1.9236 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9736 -0.6332 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 -0.7008 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3232 1.6766 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 1.0697 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4349 0.7695 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6409 1.6628 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6761 1.4679 1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5908 -0.2704 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6612 1.0085 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4172 -1.5629 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2215 -1.2139 -1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7152 -1.0798 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8501 1.5022 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9206 -0.5879 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9874 0.6950 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6685 -2.4411 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 0.6313 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 0.6991 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 -0.6424 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 -2.7708 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0797 -2.0096 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 2.1328 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 2.8500 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0962 2.0982 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 2.8647 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1570 -2.5596 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 -2.4914 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2300 -1.0023 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 -2.7364 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5537 -1.8626 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 -1.1879 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 -2.5213 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6236 2.1699 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2092 2.8384 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 0.3340 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 -0.9431 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2001 -1.3440 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 0.1775 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 -0.8212 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5129 -1.5757 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 1.6324 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3956 2.7250 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5281 0.2139 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0780 1.8886 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7395 1.3971 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5268 1.2699 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4639 0.6838 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1578 2.6213 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6048 1.2040 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 0.9572 2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3576 2.5158 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 1.4627 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0260 -2.5831 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5065 -1.6261 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2095 -1.1942 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9296 -2.2641 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7866 -0.6598 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3111 -1.1738 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9016 2.4908 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8232 -1.1931 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9322 1.0613 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2984 -3.1678 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0309 -2.4661 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6642 -2.7649 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 33 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 21 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 25 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 22 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
23 68 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 30 1 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 75 1 0 0 0 0
30 31 2 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,10S,11R,14R,15R,23S)-1,2,6,6,10,15,21-heptamethylhexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-17,19,21-triene
4.2 InChl
InChI=1S/C32H48/c1-21-10-8-11-22-20-30(5)23(27(21)22)14-18-31(6)26(30)13-12-25-29(4)17-9-16-28(2,3)24(29)15-19-32(25,31)7/h8,10-11,23-26H,9,12-20H2,1-7H3/t23-,24+,25-,26-,29+,30+,31-,32-/m1/s1
4.3 InChlKey
RWIQELGCRPODMC-YAXXXOMJSA-N
4.4 Canonical SMILES
CC1=C2[C@H]3CC[C@@]4([C@@H]([C@]3(CC2=CC=C1)C)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(C)C)C)C)C
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
