3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
3.2608 -1.7863 0.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 -2.3929 -0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8781 1.2768 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 0.9553 -2.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 2.3460 -0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 -0.8240 -0.5017 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3455 1.4324 -0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5710 -0.6368 0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4316 0.5197 -0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8400 -1.2025 -1.1702 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6050 1.5118 -1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9059 -0.1685 -1.7577 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3025 -2.8532 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9818 2.3960 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0333 -4.0412 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 -3.2296 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 0.2783 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7995 3.6795 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 2.3527 2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0213 -0.5031 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2792 -0.1190 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -0.5754 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3131 0.1963 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 -0.0409 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8030 -0.2654 2.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 0.1181 2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5710 0.5804 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7893 0.3426 -1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8060 0.6527 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8906 -0.3291 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3020 0.1500 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 -1.5042 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 2.1561 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 -0.5771 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 -4.4050 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 -4.8613 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5095 -3.7559 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 -4.0118 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 -3.5695 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 -2.3654 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3379 3.7065 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5515 3.7507 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 4.5648 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 1.4468 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 3.2036 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9752 2.3469 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8107 -0.8698 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7643 -0.2796 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 -0.3210 3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8386 0.3561 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3806 0.8272 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 0.3983 -3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7834 0.9511 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
naphthalen-1-yl (1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
4.2 InChl
InChI=1S/C22H24O7/c1-21(2)26-15-16(27-21)18-20(29-22(3,4)28-18)25-17(15)19(23)24-14-11-7-9-12-8-5-6-10-13(12)14/h5-11,15-18,20H,1-4H3/t15-,16-,17+,18+,20+/m1/s1
4.3 InChlKey
NHZBMHKKEJZBSF-JGLNRKDHSA-N
4.4 Canonical SMILES
CC1(O[C@@H]2[C@@H](O1)[C@H](O[C@@H]3[C@H]2OC(O3)(C)C)C(=O)OC4=CC=CC5=CC=CC=C54)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
