3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 1 0 0 0 0 0999 V2000
4.1928 -1.1525 -1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 -4.2587 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 -0.5085 2.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 1.1768 2.9866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5770 2.9629 1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6181 -2.3845 -3.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8008 0.3336 0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -2.5957 0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 -1.6075 -1.6752 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 3.0972 0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1239 2.3577 -1.1319 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0533 4.7783 -1.2832 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7721 4.2383 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5592 3.5383 -2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5607 3.9141 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8957 4.9197 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 1.4050 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 -0.8677 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -1.8239 0.6989 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0742 -2.7378 1.1378 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6884 -3.6813 2.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6186 -3.5179 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4972 -2.0932 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2143 -2.9458 3.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 -1.2486 -2.2104 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3138 -1.4624 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3976 0.1256 -2.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 -0.4730 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 -3.0606 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1503 1.3807 -2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 -0.8400 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 0.4377 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 1.3434 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 -2.5939 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1154 -0.2275 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0118 0.3853 1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 2.1878 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0860 1.2330 1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5260 2.1332 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 -2.1450 -2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9100 -2.4479 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 -1.7834 2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 2.0287 4.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8774 2.4802 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 2.4977 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3274 1.7985 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9367 5.6919 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2904 4.9505 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0336 3.8898 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0543 3.4553 -3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6403 3.5685 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0056 3.6924 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6600 5.6604 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0790 1.9052 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6584 0.9701 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 0.4817 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6411 -1.2251 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8915 -2.0931 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 -3.5466 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9171 -4.3928 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5678 -4.2796 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8657 -4.1671 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0199 -2.8540 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 -4.1615 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 -1.9685 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 -2.4772 3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9307 -2.1751 3.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 -3.6515 4.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3604 0.2439 -3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 0.1216 -3.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4855 2.2592 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 1.5320 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9553 -0.1541 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7985 -3.3190 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 0.5712 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -1.4592 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2534 2.8880 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2143 -1.5636 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7279 -2.7359 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7021 -3.2704 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 -2.3658 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0339 -2.3215 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 -1.6790 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1681 1.7889 4.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3011 3.0795 3.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 1.8659 4.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6069 3.2494 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1060 1.5699 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9519 2.2857 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 29 2 0 0 0 0
3 36 1 0 0 0 0
3 42 1 0 0 0 0
4 38 1 0 0 0 0
4 43 1 0 0 0 0
5 39 1 0 0 0 0
5 44 1 0 0 0 0
6 40 2 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 56 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
8 59 1 0 0 0 0
9 25 1 0 0 0 0
9 40 1 0 0 0 0
9 76 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 45 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 16 2 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 58 1 0 0 0 0
21 24 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 29 1 0 0 0 0
23 31 2 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 34 2 0 0 0 0
27 30 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 32 1 0 0 0 0
28 35 2 0 0 0 0
29 34 1 0 0 0 0
30 33 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 35 1 0 0 0 0
31 73 1 0 0 0 0
32 33 1 0 0 0 0
32 36 2 0 0 0 0
33 37 2 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 77 1 0 0 0 0
38 39 2 0 0 0 0
40 41 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
44 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylpentanamide
4.2 InChl
InChI=1S/C35H45N3O6/c1-7-19(2)32(35(41)36-18-24-15-21-8-9-22(24)14-21)38-28-13-11-25-26(17-29(28)40)27(37-20(3)39)12-10-23-16-30(42-4)33(43-5)34(44-6)31(23)25/h8-9,11,13,16-17,19,21-22,24,27,32H,7,10,12,14-15,18H2,1-6H3,(H,36,41)(H,37,39)(H,38,40)/t19-,21?,22?,24?,27+,32+/m1/s1
4.3 InChlKey
FAHOFSAGQIFZJZ-XGDOFIJYSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)NCC1CC2CC1C=C2)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)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
