3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
4.7002 -0.7368 1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0090 -1.4744 -1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 3.9609 0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1376 0.4303 0.6499 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3922 0.1659 -0.6646 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3234 -0.9902 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4829 -0.8161 0.8061 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6090 -0.1097 1.9603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3112 -1.8255 0.8800 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6104 -1.8214 -0.3785 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3893 -0.9605 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 -1.2212 -1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0556 1.6219 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 1.5013 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 -0.9548 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 -1.2286 0.1411 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6186 -1.5525 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 -0.2758 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 -1.7488 1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3174 2.8872 0.2757 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6562 2.7082 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 -3.2763 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 -1.5467 -0.6732 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4737 -0.9262 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 -1.0560 -2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4276 0.6060 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7058 1.1929 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7739 1.6061 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8361 1.3346 1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2169 1.4659 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5335 3.0403 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 -1.9323 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 0.1952 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 0.3937 2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7416 -2.8282 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -0.6797 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6868 -2.0079 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7774 -0.6211 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5831 -2.2594 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9256 1.4532 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4741 1.7661 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8772 1.7338 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 1.4148 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 0.1126 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5263 -1.1441 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8201 -0.1394 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 -0.5217 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3990 -2.2178 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2129 0.4578 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -0.4597 -2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -1.1898 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3168 -2.8073 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 3.1429 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 2.6127 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 3.6167 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 -3.9043 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3473 -3.3451 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1922 -3.7429 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3680 -2.6300 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 -1.3426 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3357 -1.2332 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6254 -1.2612 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 -0.9849 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5615 -0.0631 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 -1.7605 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9169 3.7454 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2441 1.0427 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 0.9339 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6879 0.9372 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7235 1.7635 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 1.0268 2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4498 2.1883 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9233 1.6387 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4015 0.4585 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5329 3.1522 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2592 3.3160 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6276 3.7593 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 18 1 0 0 0 0
2 62 1 0 0 0 0
3 20 1 0 0 0 0
3 66 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 20 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 21 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 19 1 0 0 0 0
16 23 1 0 0 0 0
16 46 1 0 0 0 0
17 19 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 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 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 24 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,5S,7S,9R,15R,16R)-2-(hydroxymethyl)-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
4.2 InChl
InChI=1S/C28H46O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25-28(31-25)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-30H,3,6-16H2,1-2,4-5H3/t19-,20+,21?,22-,23?,24?,25-,26-,27+,28-/m1/s1
4.3 InChlKey
YKYRSLZEPGSBBI-LOQMQEASSA-N
4.4 Canonical SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CCC2[C@@]1(CCC3C2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)CO)O4)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
