3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 79 0 1 0 0 0 0 0999 V2000
4.3027 -0.0446 1.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 1.3143 -1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1725 1.8495 1.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 -1.5361 -2.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 1.2859 -2.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6751 3.5521 1.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3511 -0.3080 -0.5170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5946 0.1392 0.6678 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8307 -1.4780 -0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9946 0.0315 -0.0325 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8260 -0.7210 -0.2869 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4943 -1.4514 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5675 0.6173 -0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9174 -0.0185 0.4492 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0562 0.4788 -0.7031 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6839 -1.3049 1.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0104 -2.2115 -1.0377 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2528 0.4410 0.7581 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7482 -1.0151 1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 -1.9802 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 -1.6138 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5881 0.8353 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 -2.2280 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 1.4489 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5111 0.3134 -0.0922 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2138 0.7447 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2797 -2.2906 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7893 1.7520 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1809 -1.0562 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8460 -1.9260 1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 -3.6483 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9722 1.8705 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3250 1.4399 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4058 2.4270 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 2.6732 -2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6484 1.6175 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0047 0.6354 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1182 -1.2879 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 -2.4193 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 -1.2416 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4572 1.1994 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 -0.2187 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -0.0958 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 -1.0840 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 -2.9540 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4545 -2.4584 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -1.0713 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 -3.0557 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7387 -2.6851 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9680 1.6517 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 1.4258 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 2.2957 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2846 0.5779 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0429 0.1237 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4564 1.1414 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0141 -2.6114 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9254 -3.0949 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 -1.0953 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7872 -1.1635 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5586 -1.1910 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5117 -2.5213 2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3854 -2.5897 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 -3.6511 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -4.2484 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 -4.1591 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6831 2.6667 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0779 -1.9935 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9947 2.1095 -3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0757 3.3797 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 3.2600 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3180 0.8851 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1002 2.4960 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 34 1 0 0 0 0
4 17 1 0 0 0 0
4 67 1 0 0 0 0
5 22 2 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 28 1 0 0 0 0
15 42 1 0 0 0 0
16 23 1 0 0 0 0
16 30 1 0 0 0 0
17 27 1 0 0 0 0
17 31 1 0 0 0 0
18 25 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
25 33 1 0 0 0 0
25 53 1 0 0 0 0
26 32 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 32 2 0 0 0 0
28 35 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 36 2 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,1'R,2'R,3S,5'S,6S,7S,9'S,10S,10'S,11R,11'R)-2'-hydroxy-2',3,11',12-tetramethyl-6'-methylidenespiro[2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-7,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-7',8-dione
4.2 InChl
InChI=1S/C30H36O6/c1-15-6-11-30-19(15)21-18(8-10-27(30,5)36-30)29(24(32)35-21)14-28-13-12-25(29,3)22(28)20-17(7-9-26(28,4)33)16(2)23(31)34-20/h6,12-13,17-22,33H,2,7-11,14H2,1,3-5H3/t17-,18+,19+,20-,21-,22-,25+,26+,27-,28-,29+,30+/m0/s1
4.3 InChlKey
ZIEXIIVSXSCSRL-KYHVQWHXSA-N
4.4 Canonical SMILES
CC1=CCC23C1C4C(CCC2(O3)C)C5(CC67C=CC5(C6C8C(CCC7(C)O)C(=C)C(=O)O8)C)C(=O)O4
4.5 lsomeric SMILES
CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)[C@]5(C[C@@]67C=C[C@@]5([C@@H]6[C@@H]8[C@@H](CC[C@@]7(C)O)C(=C)C(=O)O8)C)C(=O)O4
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
