3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
5.5318 2.6291 -0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7591 1.2689 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 1.3503 -1.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 0.2530 0.1963 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5395 0.6801 0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7073 1.0921 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 -1.2055 -0.2157 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6397 -0.3703 0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3479 -1.6775 0.3251 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0503 0.9714 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 -0.5679 0.0438 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9318 1.7823 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 -2.1623 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 -1.6603 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4428 0.6341 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9604 0.2548 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0421 -1.3259 0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2672 -2.8781 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4464 2.0137 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1127 1.7509 -0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7905 -2.7389 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 -2.1005 1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 -0.0548 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 -0.7051 -0.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1616 -0.5364 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0470 0.1431 -1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5437 -1.5877 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5409 0.7000 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8399 -0.8978 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9077 0.5163 0.3136 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1441 1.2527 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4216 0.4984 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1860 2.6778 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 0.6381 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 2.1309 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 -1.2100 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8692 -0.6750 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 2.0593 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 0.7582 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 1.5248 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 2.7266 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -3.1626 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0419 -2.2550 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9396 -2.4337 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9954 -1.5104 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 0.4817 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9128 1.5436 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1584 -1.4234 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0913 -3.8458 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 -2.8445 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6271 3.0469 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8921 1.3676 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1751 2.0162 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 -2.8964 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1629 -3.5020 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9559 -1.3464 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 -3.0208 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 -2.3180 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9392 -0.8577 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1923 0.4200 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5101 0.7095 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 -0.6279 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1145 -1.5957 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1948 -0.4767 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1119 -0.1437 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9353 0.6629 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1281 -0.8992 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1734 0.5799 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 -1.7940 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 -2.5557 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6662 3.5400 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 0.7075 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7840 1.3957 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8680 -0.8677 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6785 -1.5144 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9244 0.4676 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3068 1.0956 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5331 -0.4309 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4610 0.2736 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0805 3.2062 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3332 3.2715 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1933 2.6845 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8831 1.8051 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 71 1 0 0 0 0
2 28 1 0 0 0 0
2 30 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 8 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 9 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 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 20 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 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 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 62 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 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 76 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,6S,8R,11S,12S,15R,16R)-15-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C30H50O3/c1-25(2)21-8-9-22-28(6)13-11-20(19-7-10-24(33-17-19)26(3,4)32)27(28,5)15-16-30(22)18-29(21,30)14-12-23(25)31/h19-24,31-32H,7-18H2,1-6H3/t19-,20+,21-,22-,23-,24+,27+,28-,29+,30-/m0/s1
4.3 InChlKey
LFVUQOXYVCRDLE-BCFAIRCFSA-N
4.4 Canonical SMILES
CC1(C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C6CCC(OC6)C(C)(C)O)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5CC[C@H]4[C@@]1(CC[C@@H]2[C@H]6CC[C@@H](OC6)C(C)(C)O)C)(C)C)O
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
